Nd2HoTm17Bi12
High-Entropy Materials HEAMP-ID: mp-3292909 · Space group: Pm (#6)
Basic Information
Formula
Nd2HoTm17Bi12
MP-ID
mp-3292909
Elements
4
Sites
32
Density
10.5712
g/cm³
Volume
916.27
ų
Cell a
8.1896
Å
Cell b
9.3632
Å
Cell c
11.9492
Å
α Angle
90.00
°
β Angle
90.01
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
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 |
|---|---|---|---|
| 13.10 | 6.7560 | 1.2 | (1,0,-1) |
| 14.83 | 5.9746 | 3.4 | (0,0,2) |
| 18.96 | 4.6816 | 1.7 | (0,2,0) |
| 21.70 | 4.0948 | 4.3 | (2,0,0) |
| 22.96 | 3.8739 | 4.3 | (2,0,-1) |
| 22.96 | 3.8734 | 4.4 | (2,0,1) |
| 23.11 | 3.8480 | 9.7 | (1,2,-1) |
| 23.12 | 3.8477 | 9.8 | (1,2,1) |
| 23.72 | 3.7517 | 4.4 | (2,1,0) |
| 24.15 | 3.6850 | 7.3 | (0,2,2) |
| 24.28 | 3.6652 | 1.9 | (0,1,3) |
| 24.86 | 3.5822 | 20.6 | (1,0,-3) |
| 24.86 | 3.5816 | 20.5 | (1,0,3) |
| 26.52 | 3.3607 | 1.8 | (1,2,-2) |
| 26.53 | 3.3603 | 1.8 | (1,2,2) |
| 26.64 | 3.3457 | 1.2 | (1,1,-3) |
| 26.65 | 3.3452 | 1.3 | (1,1,3) |
| 29.58 | 3.0197 | 14.2 | (0,3,1) |
| 29.91 | 2.9873 | 19.9 | (0,0,4) |
| 29.94 | 2.9846 | 93.4 | (2,2,-1) |
| 29.94 | 2.9844 | 94.2 | (2,2,1) |
| 31.33 | 2.8555 | 36.7 | (2,0,-3) |
| 31.33 | 2.8548 | 36.1 | (2,0,3) |
| 31.45 | 2.8449 | 78.8 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.77536
eV/atom
Energy/atom
-44.23794
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-44.2379
eV/atom
Volume/atom
28.63
ų
c/a Ratio
1.4591
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.7382
μB
Mag. Ordering
FM
Mag. Sites
18
Magnetization/Volume
0.002990
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.531
Element Family
Lanthanide
Solute Fraction
0.469
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9854
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1929
J/mol·K
Ω Parameter
3.6286
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.765%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3795
smaller = more stable mixing
VEC
9.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.947
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7108
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292909
Reference Citation
The crystal structure and related material properties of Nd2HoTm17Bi12 were obtained from the Materials Project database (MP-ID: mp-3292909, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Nd2HoTm17Bi12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18960065
_cell_length_b 9.36315321
_cell_length_c 11.94916060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.01270965
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2HoTm17Bi12
_chemical_formula_sum 'Nd2 Ho1 Tm17 Bi12'
_cell_volume 916.26741609
_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 0.81806171 0.25000000 0.28156644 1.0
Nd Nd1 1 0.68203646 0.75000000 0.78143743 1.0
Ho Ho2 1 0.18288930 0.75000000 0.71621282 1.0
Tm Tm3 1 0.35180111 0.75000000 0.21679011 1.0
Tm Tm4 1 0.85414922 0.75000000 0.28327708 1.0
Tm Tm5 1 0.64586845 0.25000000 0.78372392 1.0
Tm Tm6 1 0.14839133 0.25000000 0.71674846 1.0
Tm Tm7 1 0.69147851 0.56535843 0.06074994 1.0
Tm Tm8 1 0.19094684 0.93474836 0.43899888 1.0
Tm Tm9 1 0.30885900 0.06527252 0.93931390 1.0
Tm Tm10 1 0.80887618 0.43449133 0.56084853 1.0
Tm Tm11 1 0.30885900 0.43472748 0.93931390 1.0
Tm Tm12 1 0.80887618 0.06550867 0.56084853 1.0
Tm Tm13 1 0.69147851 0.93464157 0.06074994 1.0
Tm Tm14 1 0.19094684 0.56525164 0.43899888 1.0
Tm Tm15 1 0.47776778 0.25000000 0.48922123 1.0
Tm Tm16 1 0.97936597 0.25000000 0.01167777 1.0
Tm Tm17 1 0.52063891 0.75000000 0.51118041 1.0
Tm Tm18 1 0.02230625 0.75000000 0.98964505 1.0
Tm Tm19 1 0.31654244 0.25000000 0.21554960 1.0
Bi Bi20 1 0.40087755 0.75000000 0.96246320 1.0
Bi Bi21 1 0.90527922 0.75000000 0.53881393 1.0
Bi Bi22 1 0.59402701 0.25000000 0.03969599 1.0
Bi Bi23 1 0.09960238 0.25000000 0.46228591 1.0
Bi Bi24 1 0.56146710 0.99351067 0.32704941 1.0
Bi Bi25 1 0.07007128 0.50620527 0.17271915 1.0
Bi Bi26 1 0.43068794 0.49338117 0.67248704 1.0
Bi Bi27 1 0.93780810 0.00702846 0.82769047 1.0
Bi Bi28 1 0.43068794 0.00661883 0.67248704 1.0
Bi Bi29 1 0.93780810 0.49297154 0.82769047 1.0
Bi Bi30 1 0.56146710 0.50648933 0.32704941 1.0
Bi Bi31 1 0.07007128 0.99379473 0.17271915 1.0
