Basic Information
Formula
Nd(Fe2B)6
MP-ID
mp-641957
Elements
3
Sites
19
Density
7.3678
g/cm³
Volume
198.16
ų
Cell a
6.0693
Å
Cell b
6.0693
Å
Cell c
6.0693
Å
α Angle
104.34
°
β Angle
104.34
°
γ Angle
104.34
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 18.51 | 4.7938 | 4.4 | (1,0,-1) |
| 24.53 | 3.6285 | 11.7 | (1,1,-1) |
| 26.17 | 3.4055 | 4.5 | (1,1,0) |
| 30.91 | 2.8932 | 6.8 | (2,-1,0) |
| 30.91 | 2.8932 | 13.5 | (2,0,-1) |
| 32.24 | 2.7762 | 57.2 | (2,0,0) |
| 32.35 | 2.7677 | 30.7 | (2,-1,-1) |
| 32.35 | 2.7677 | 15.3 | (1,1,-2) |
| 36.08 | 2.4893 | 1.5 | (1,1,1) |
| 37.43 | 2.4024 | 1.7 | (2,-1,1) |
| 40.85 | 2.2092 | 55.5 | (2,0,1) |
| 40.85 | 2.2092 | 27.7 | (2,1,0) |
| 41.01 | 2.2006 | 50.0 | (2,-2,1) |
| 41.01 | 2.2006 | 100.0 | (2,1,-2) |
| 45.35 | 1.9999 | 4.6 | (3,-1,-1) |
| 46.32 | 1.9601 | 11.1 | (3,-1,0) |
| 46.32 | 1.9601 | 22.2 | (3,0,-1) |
| 49.23 | 1.8508 | 31.2 | (2,2,-1) |
| 49.38 | 1.8458 | 2.1 | (3,0,-2) |
| 50.08 | 1.8215 | 3.7 | (2,1,1) |
| 50.29 | 1.8143 | 7.8 | (2,-2,2) |
| 50.29 | 1.8143 | 3.9 | (2,2,-2) |
| 50.36 | 1.8119 | 1.3 | (3,-1,-2) |
| 53.04 | 1.7266 | 7.9 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.27830
eV/atom
Energy/atom
-7.98802
eV/atom
Energy above Hull
0.0228
eV/atom
Uncorrected Energy
-7.9880
eV/atom
Volume/atom
10.43
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.2140
μB
Mag. Ordering
FiM
Mag. Sites
13
Magnetization/Volume
0.096960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.632
Element Family
3d-TM
Solute Fraction
0.368
Interstitial Fraction
0.316
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8092
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7277
J/mol·K
Ω Parameter
0.3819
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.446%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1952
smaller = more stable mixing
VEC
6.158
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.423
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7366
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-641957
Reference Citation
The crystal structure and related material properties of Nd(Fe2B)6 were obtained from the Materials Project database (MP-ID: mp-641957, 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_Nd(Fe2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06933211
_cell_length_b 6.06933211
_cell_length_c 6.06933175
_cell_angle_alpha 104.33974656
_cell_angle_beta 104.33974656
_cell_angle_gamma 104.33976053
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Fe2B)6
_chemical_formula_sum 'Nd1 Fe12 B6'
_cell_volume 198.16238364
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.86914200 0.13085800 0.50000000 1.0
Fe Fe2 1 0.45598700 0.18786400 0.45598700 1.0
Fe Fe3 1 0.45598700 0.45598700 0.18786400 1.0
Fe Fe4 1 0.18786400 0.45598700 0.45598700 1.0
Fe Fe5 1 0.13085800 0.50000000 0.86914200 1.0
Fe Fe6 1 0.50000000 0.86914200 0.13085800 1.0
Fe Fe7 1 0.81213600 0.54401300 0.54401300 1.0
Fe Fe8 1 0.13085800 0.86914200 0.50000000 1.0
Fe Fe9 1 0.86914200 0.50000000 0.13085800 1.0
Fe Fe10 1 0.50000000 0.13085800 0.86914200 1.0
Fe Fe11 1 0.54401300 0.54401300 0.81213600 1.0
Fe Fe12 1 0.54401300 0.81213600 0.54401300 1.0
B B13 1 0.23067600 0.23067600 0.68470800 1.0
B B14 1 0.31529200 0.76932400 0.76932400 1.0
B B15 1 0.76932400 0.31529200 0.76932400 1.0
B B16 1 0.68470800 0.23067600 0.23067600 1.0
B B17 1 0.76932400 0.76932400 0.31529200 1.0
B B18 1 0.23067600 0.68470800 0.23067600 1.0
