Nd5(FeB)18
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-650968 · Space group: Pccn (#56)
Basic Information
Formula
Nd5(FeB)18
MP-ID
mp-650968
Elements
3
Sites
164
Density
7.3573
g/cm³
Volume
1,734.30
ų
Cell a
7.0667
Å
Cell b
7.0718
Å
Cell c
34.7038
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pccn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.74 | 4.9987 | 7.3 | (1,1,0) |
| 25.19 | 3.5359 | 46.0 | (0,2,0) |
| 25.20 | 3.5333 | 45.9 | (2,0,0) |
| 28.65 | 3.1155 | 71.5 | (0,1,10) |
| 28.66 | 3.1150 | 71.5 | (1,0,10) |
| 29.25 | 3.0532 | 18.6 | (1,1,9) |
| 31.38 | 2.8507 | 1.5 | (1,1,10) |
| 35.93 | 2.4994 | 50.1 | (2,2,0) |
| 36.76 | 2.4451 | 36.7 | (1,2,9) |
| 36.77 | 2.4445 | 36.7 | (2,1,9) |
| 38.52 | 2.3374 | 84.2 | (1,2,10) |
| 38.53 | 2.3368 | 84.2 | (2,1,10) |
| 40.33 | 2.2362 | 100.0 | (1,3,0) |
| 40.36 | 2.2348 | 99.9 | (3,1,0) |
| 43.13 | 2.0973 | 39.9 | (2,2,9) |
| 46.58 | 1.9500 | 16.7 | (0,3,10) |
| 46.60 | 1.9490 | 16.7 | (3,0,10) |
| 46.97 | 1.9344 | 10.6 | (1,3,9) |
| 46.99 | 1.9336 | 10.6 | (3,1,9) |
| 47.14 | 1.9280 | 1.1 | (0,0,18) |
| 48.97 | 1.8601 | 21.7 | (0,1,18) |
| 48.97 | 1.8600 | 21.5 | (1,0,18) |
| 51.70 | 1.7680 | 1.3 | (0,4,0) |
| 51.75 | 1.7667 | 1.3 | (4,0,0) |
Energy Properties
Formation Energy/atom
-0.42444
eV/atom
Energy/atom
-7.65688
eV/atom
Energy above Hull
0.0009
eV/atom
Uncorrected Energy
-7.6569
eV/atom
Volume/atom
10.57
ų
c/a Ratio
4.9109
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0568
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.439
Element Family
3d-TM
Solute Fraction
0.561
Interstitial Fraction
0.439
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9794
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1428
J/mol·K
Ω Parameter
0.4293
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.829%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2781
smaller = more stable mixing
VEC
5.195
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.645
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8915
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.671
Family
Fe-rich Multi-Component
Matrix Element
Fe · 0.439
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-650968
Reference Citation
The crystal structure and related material properties of Nd5(FeB)18 were obtained from the Materials Project database (MP-ID: mp-650968, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Nd5(FeB)18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06666706
_cell_length_b 7.07183587
_cell_length_c 34.70381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5(FeB)18
_chemical_formula_sum 'Nd20 Fe72 B72'
_cell_volume 1734.29899508
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.25000000 0.75000000 0.07763432 1.0
Nd Nd1 1 0.25000000 0.75000000 0.77661288 1.0
Nd Nd2 1 0.75000000 0.25000000 0.52377292 1.0
Nd Nd3 1 0.25000000 0.75000000 0.17794108 1.0
Nd Nd4 1 0.25000000 0.75000000 0.57763432 1.0
Nd Nd5 1 0.75000000 0.25000000 0.22338712 1.0
Nd Nd6 1 0.75000000 0.25000000 0.92236568 1.0
Nd Nd7 1 0.25000000 0.75000000 0.27661288 1.0
Nd Nd8 1 0.25000000 0.75000000 0.97622708 1.0
Nd Nd9 1 0.75000000 0.25000000 0.32205892 1.0
Nd Nd10 1 0.75000000 0.25000000 0.72338712 1.0
Nd Nd11 1 0.25000000 0.75000000 0.87551705 1.0
Nd Nd12 1 0.25000000 0.75000000 0.37551705 1.0
Nd Nd13 1 0.75000000 0.25000000 0.02377292 1.0
Nd Nd14 1 0.25000000 0.75000000 0.47622708 1.0
Nd Nd15 1 0.25000000 0.75000000 0.67794108 1.0
Nd Nd16 1 0.75000000 0.25000000 0.12448295 1.0
Nd Nd17 1 0.75000000 0.25000000 0.62448295 1.0
Nd Nd18 1 0.75000000 0.25000000 0.42236568 1.0
Nd Nd19 1 0.75000000 0.25000000 0.82205892 1.0
Fe Fe20 1 0.36719056 0.12550952 0.40453662 1.0
Fe Fe21 1 0.11732218 0.36216017 0.07102983 1.0
Fe Fe22 1 0.63605022 0.61957103 0.76317225 1.0
Fe Fe23 1 0.86394978 0.61957103 0.26317225 1.0
Fe Fe24 1 0.86197393 0.61695947 0.37379116 1.0
Fe Fe25 1 0.87591614 0.86674808 0.20737045 1.0
Fe Fe26 1 0.12890670 0.37167397 0.84861209 1.0
Fe Fe27 1 0.86313723 0.88071636 0.98428421 1.0
Fe Fe28 1 0.36394978 0.38042897 0.23682775 1.0
Fe Fe29 1 0.37867290 0.36474051 0.46023332 1.0
Fe Fe30 1 0.63280944 0.87449048 0.59546338 1.0
Fe Fe31 1 0.36719056 0.37449048 0.90453662 1.0
Fe Fe32 1 0.38218615 0.13757724 0.18143199 1.0
Fe Fe33 1 0.13280944 0.37449048 0.40453662 1.0
Fe Fe34 1 0.87867290 0.63525949 0.03976668 1.0
Fe Fe35 1 0.38267782 0.36216017 0.57102983 1.0
Fe Fe36 1 0.86197393 0.88304053 0.87379116 1.0
Fe Fe37 1 0.61732218 0.86216017 0.92897017 1.0
Fe Fe38 1 0.87591614 0.63325192 0.70737045 1.0
Fe Fe39 1 0.86313723 0.61928364 0.48428421 1.0
Fe Fe40 1 0.63605022 0.88042897 0.26317225 1.0
Fe Fe41 1 0.37591614 0.13325192 0.29262955 1.0
Fe Fe42 1 0.36197393 0.11695947 0.62620884 1.0
Fe Fe43 1 0.38218615 0.36242276 0.68143199 1.0
Fe Fe44 1 0.61781385 0.86242276 0.81856801 1.0
Fe Fe45 1 0.36313723 0.11928364 0.51571579 1.0
Fe Fe46 1 0.12890670 0.12832603 0.34861209 1.0
Fe Fe47 1 0.36313723 0.38071636 0.01571579 1.0
Fe Fe48 1 0.61732218 0.63783983 0.42897017 1.0
Fe Fe49 1 0.62408386 0.63325192 0.20737045 1.0
Fe Fe50 1 0.36394978 0.11957103 0.73682775 1.0
Fe Fe51 1 0.62408386 0.86674808 0.70737045 1.0
Fe Fe52 1 0.63686277 0.88071636 0.48428421 1.0
Fe Fe53 1 0.86394978 0.88042897 0.76317225 1.0
Fe Fe54 1 0.88267782 0.63783983 0.92897017 1.0
Fe Fe55 1 0.62890670 0.62832603 0.65138791 1.0
Fe Fe56 1 0.37867290 0.13525949 0.96023332 1.0
Fe Fe57 1 0.63280944 0.62550952 0.09546338 1.0
Fe Fe58 1 0.63686277 0.61928364 0.98428421 1.0
Fe Fe59 1 0.87867290 0.86474051 0.53976668 1.0
Fe Fe60 1 0.13605022 0.38042897 0.73682775 1.0
Fe Fe61 1 0.88218615 0.63757724 0.81856801 1.0
Fe Fe62 1 0.62890670 0.87167397 0.15138791 1.0
Fe Fe63 1 0.12132710 0.36474051 0.96023332 1.0
Fe Fe64 1 0.62132710 0.63525949 0.53976668 1.0
Fe Fe65 1 0.63802607 0.61695947 0.87379116 1.0
Fe Fe66 1 0.12408386 0.36674808 0.29262955 1.0
Fe Fe67 1 0.11732218 0.13783983 0.57102983 1.0
Fe Fe68 1 0.88218615 0.86242276 0.31856801 1.0
Fe Fe69 1 0.12132710 0.13525949 0.46023332 1.0
Fe Fe70 1 0.13280944 0.12550952 0.90453662 1.0
Fe Fe71 1 0.13802607 0.38304053 0.62620884 1.0
Fe Fe72 1 0.11781385 0.13757724 0.68143199 1.0
Fe Fe73 1 0.13605022 0.11957103 0.23682775 1.0
Fe Fe74 1 0.88267782 0.86216017 0.42897017 1.0
Fe Fe75 1 0.61781385 0.63757724 0.31856801 1.0
Fe Fe76 1 0.13686277 0.38071636 0.51571579 1.0
Fe Fe77 1 0.13802607 0.11695947 0.12620884 1.0
Fe Fe78 1 0.13686277 0.11928364 0.01571579 1.0
Fe Fe79 1 0.87109330 0.62832603 0.15138791 1.0
Fe Fe80 1 0.63802607 0.88304053 0.37379116 1.0
Fe Fe81 1 0.86719056 0.62550952 0.59546338 1.0
Fe Fe82 1 0.87109330 0.87167397 0.65138791 1.0
Fe Fe83 1 0.38267782 0.13783983 0.07102983 1.0
Fe Fe84 1 0.36197393 0.38304053 0.12620884 1.0
Fe Fe85 1 0.12408386 0.13325192 0.79262955 1.0
Fe Fe86 1 0.86719056 0.87449048 0.09546338 1.0
Fe Fe87 1 0.37109330 0.37167397 0.34861209 1.0
Fe Fe88 1 0.62132710 0.86474051 0.03976668 1.0
Fe Fe89 1 0.37109330 0.12832603 0.84861209 1.0
Fe Fe90 1 0.37591614 0.36674808 0.79262955 1.0
Fe Fe91 1 0.11781385 0.36242276 0.18143199 1.0
B B92 1 0.44397572 0.08227782 0.46038033 1.0
B B93 1 0.41712639 0.44976919 0.62648463 1.0
B B94 1 0.91712639 0.94976919 0.37351537 1.0
B B95 1 0.92086361 0.93697922 0.59528386 1.0
B B96 1 0.56804229 0.92538395 0.65106962 1.0
B B97 1 0.43195771 0.42538395 0.84893038 1.0
B B98 1 0.54936572 0.58358171 0.92887086 1.0
B B99 1 0.04936572 0.41641829 0.57112914 1.0
B B100 1 0.55602428 0.58227782 0.03961967 1.0
B B101 1 0.07913639 0.43697922 0.90471614 1.0
B B102 1 0.08271652 0.44725933 0.01592880 1.0
B B103 1 0.06804229 0.07461605 0.84893038 1.0
B B104 1 0.58287361 0.94976919 0.87351537 1.0
B B105 1 0.43112170 0.07478787 0.79293492 1.0
B B106 1 0.05602428 0.41772218 0.46038033 1.0
B B107 1 0.93195771 0.92538395 0.15106962 1.0
B B108 1 0.06887830 0.07478787 0.29293492 1.0
B B109 1 0.94503289 0.58142770 0.31839189 1.0
B B110 1 0.56887830 0.92521213 0.20706508 1.0
B B111 1 0.56887830 0.57478787 0.70706508 1.0
B B112 1 0.42086361 0.43697922 0.40471614 1.0
B B113 1 0.91712639 0.55023081 0.87351537 1.0
B B114 1 0.08287361 0.44976919 0.12648463 1.0
B B115 1 0.44397572 0.41772218 0.96038033 1.0
B B116 1 0.92122443 0.55920022 0.76269795 1.0
B B117 1 0.54936572 0.91641829 0.42887086 1.0
B B118 1 0.57877557 0.55920022 0.26269795 1.0
B B119 1 0.44503289 0.41857230 0.18160811 1.0
B B120 1 0.07913639 0.06302078 0.40471614 1.0
B B121 1 0.91728348 0.94725933 0.48407120 1.0
B B122 1 0.45063428 0.08358171 0.57112914 1.0
B B123 1 0.91728348 0.55274067 0.98407120 1.0
B B124 1 0.43195771 0.07461605 0.34893038 1.0
B B125 1 0.41712639 0.05023081 0.12648463 1.0
B B126 1 0.41728348 0.05274067 0.01592880 1.0
B B127 1 0.57913639 0.56302078 0.59528386 1.0
B B128 1 0.92122443 0.94079978 0.26269795 1.0
B B129 1 0.93112170 0.57478787 0.20706508 1.0
B B130 1 0.06887830 0.42521213 0.79293492 1.0
B B131 1 0.05602428 0.08227782 0.96038033 1.0
B B132 1 0.44503289 0.08142770 0.68160811 1.0
B B133 1 0.56804229 0.57461605 0.15106962 1.0
B B134 1 0.55496711 0.58142770 0.81839189 1.0
B B135 1 0.95063428 0.58358171 0.42887086 1.0
B B136 1 0.07877557 0.44079978 0.23730205 1.0
B B137 1 0.94397572 0.91772218 0.03961967 1.0
B B138 1 0.42086361 0.06302078 0.90471614 1.0
B B139 1 0.08271652 0.05274067 0.51592880 1.0
B B140 1 0.94503289 0.91857230 0.81839189 1.0
B B141 1 0.41728348 0.44725933 0.51592880 1.0
B B142 1 0.58271652 0.55274067 0.48407120 1.0
B B143 1 0.04936572 0.08358171 0.07112914 1.0
B B144 1 0.08287361 0.05023081 0.62648463 1.0
B B145 1 0.94397572 0.58227782 0.53961967 1.0
B B146 1 0.93112170 0.92521213 0.70706508 1.0
B B147 1 0.43112170 0.42521213 0.29293492 1.0
B B148 1 0.07877557 0.05920022 0.73730205 1.0
B B149 1 0.58271652 0.94725933 0.98407120 1.0
B B150 1 0.05496711 0.41857230 0.68160811 1.0
B B151 1 0.57913639 0.93697922 0.09528386 1.0
B B152 1 0.42122443 0.44079978 0.73730205 1.0
B B153 1 0.93195771 0.57461605 0.65106962 1.0
B B154 1 0.06804229 0.42538395 0.34893038 1.0
B B155 1 0.92086361 0.56302078 0.09528386 1.0
B B156 1 0.58287361 0.55023081 0.37351537 1.0
B B157 1 0.05496711 0.08142770 0.18160811 1.0
B B158 1 0.45063428 0.41641829 0.07112914 1.0
B B159 1 0.42122443 0.05920022 0.23730205 1.0
B B160 1 0.55602428 0.91772218 0.53961967 1.0
B B161 1 0.55496711 0.91857230 0.31839189 1.0
B B162 1 0.95063428 0.91641829 0.92887086 1.0
B B163 1 0.57877557 0.94079978 0.76269795 1.0
