Nd20Bi7Te5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292286 · Space group: P1 (#1)
Basic Information
Formula
Nd20Bi7Te5
MP-ID
mp-3292286
Elements
3
Sites
32
Density
8.1518
g/cm³
Volume
1,015.60
ų
Cell a
8.4272
Å
Cell b
9.7714
Å
Cell c
12.3334
Å
α Angle
89.97
°
β Angle
89.97
°
γ Angle
90.06
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 7.17 | 12.3334 | 1.1 | (0,0,1) |
| 12.72 | 6.9597 | 5.7 | (1,0,1) |
| 12.73 | 6.9564 | 9.0 | (1,0,-1) |
| 18.16 | 4.8857 | 1.1 | (0,2,0) |
| 21.08 | 4.2136 | 3.4 | (2,0,0) |
| 22.22 | 4.0004 | 3.3 | (1,-2,-1) |
| 22.22 | 4.0000 | 2.1 | (1,-2,1) |
| 22.24 | 3.9975 | 2.3 | (1,2,1) |
| 22.25 | 3.9959 | 3.3 | (1,2,-1) |
| 22.29 | 3.9879 | 4.6 | (2,0,1) |
| 22.30 | 3.9867 | 5.7 | (2,0,-1) |
| 24.08 | 3.6957 | 17.5 | (1,0,3) |
| 24.09 | 3.6942 | 18.5 | (1,0,-3) |
| 25.54 | 3.4879 | 1.4 | (1,-2,-2) |
| 25.57 | 3.4841 | 1.4 | (1,2,-2) |
| 28.34 | 3.1496 | 7.7 | (0,3,1) |
| 28.34 | 3.1488 | 6.3 | (0,3,-1) |
| 28.89 | 3.0908 | 57.6 | (2,-2,1) |
| 28.89 | 3.0907 | 60.6 | (2,-2,-1) |
| 28.91 | 3.0880 | 58.2 | (2,2,1) |
| 28.92 | 3.0870 | 60.4 | (2,2,-1) |
| 28.96 | 3.0834 | 17.2 | (0,0,4) |
| 30.29 | 2.9512 | 16.3 | (1,-3,-1) |
| 30.29 | 2.9508 | 14.0 | (1,-3,1) |
Energy Properties
Formation Energy/atom
-1.06474
eV/atom
Energy/atom
-36.21981
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-36.2198
eV/atom
Volume/atom
31.74
ų
c/a Ratio
1.4635
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8605
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.000850
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9163
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6178
J/mol·K
Ω Parameter
0.4620
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4428
smaller = more stable mixing
VEC
3.594
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-17.192
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8340
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.561
Family
Nd-rich Multi-Component
Matrix Element
Nd · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292286
Reference Citation
The crystal structure and related material properties of Nd20Bi7Te5 were obtained from the Materials Project database (MP-ID: mp-3292286, 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_Nd20Bi7Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42716972
_cell_length_b 9.77144098
_cell_length_c 12.33341525
_cell_angle_alpha 89.97176632
_cell_angle_beta 89.97081327
_cell_angle_gamma 90.06481395
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd20Bi7Te5
_chemical_formula_sum 'Nd20 Bi7 Te5'
_cell_volume 1015.60146918
_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 0.02375577 0.74989615 0.98446726 1.0
Nd Nd1 1 0.52427618 0.75082383 0.51626197 1.0
Nd Nd2 1 0.97619149 0.25033704 0.01384542 1.0
Nd Nd3 1 0.47553695 0.24952744 0.48613267 1.0
Nd Nd4 1 0.18020292 0.75164803 0.72174319 1.0
Nd Nd5 1 0.68004315 0.74922977 0.77754671 1.0
Nd Nd6 1 0.82097600 0.24990287 0.27955051 1.0
Nd Nd7 1 0.32152317 0.25018400 0.22120784 1.0
Nd Nd8 1 0.30661314 0.44160564 0.94122805 1.0
Nd Nd9 1 0.80661724 0.05731679 0.55866707 1.0
Nd Nd10 1 0.69351500 0.94218292 0.05685805 1.0
Nd Nd11 1 0.19516824 0.55847349 0.44294221 1.0
Nd Nd12 1 0.69371996 0.55807772 0.05696149 1.0
Nd Nd13 1 0.19401181 0.94263399 0.44252519 1.0
Nd Nd14 1 0.30586991 0.05780487 0.94175150 1.0
Nd Nd15 1 0.80491608 0.44195704 0.55849826 1.0
Nd Nd16 1 0.35690890 0.74997518 0.21195681 1.0
Nd Nd17 1 0.85665415 0.74998072 0.28845667 1.0
Nd Nd18 1 0.64284831 0.24922420 0.78818026 1.0
Nd Nd19 1 0.14305723 0.24876524 0.71204063 1.0
Bi Bi20 1 0.92791219 0.49292388 0.82517285 1.0
Bi Bi21 1 0.57255868 0.50667421 0.32663976 1.0
Bi Bi22 1 0.07255174 0.99378508 0.17412623 1.0
Bi Bi23 1 0.57219934 0.99355467 0.32661291 1.0
Bi Bi24 1 0.07253697 0.50638816 0.17432720 1.0
Bi Bi25 1 0.42754232 0.49294044 0.67424009 1.0
Bi Bi26 1 0.92664960 0.00657248 0.82525104 1.0
Te Te27 1 0.42561707 0.00796137 0.67279955 1.0
Te Te28 1 0.41298382 0.75030315 0.95796876 1.0
Te Te29 1 0.91307880 0.74941836 0.54106960 1.0
Te Te30 1 0.58741501 0.24970667 0.04072021 1.0
Te Te31 1 0.08654884 0.25022362 0.46025005 1.0
