Nd2Tm8Bi5Sb
高熵材料 HEAMP-ID: mp-3293308 · Space group: Pmc2_1 (#26)
Basic Information
Formula
Nd2Tm8Bi5Sb
MP-ID
mp-3293308
Elements
4
Sites
32
Density
10.0872
g/cm³
Volume
924.04
ų
Cell a
8.2066
Å
Cell b
9.3706
Å
Cell c
12.0160
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.44 | 9.3706 | 1.3 | (0,1,0) |
| 13.06 | 6.7769 | 4.0 | (1,0,1) |
| 16.14 | 5.4913 | 1.4 | (1,1,1) |
| 20.63 | 4.3057 | 1.1 | (1,1,2) |
| 21.66 | 4.1033 | 2.2 | (2,0,0) |
| 22.90 | 3.8831 | 5.6 | (2,0,1) |
| 23.08 | 3.8539 | 5.0 | (1,2,1) |
| 24.09 | 3.6947 | 2.3 | (0,2,2) |
| 24.73 | 3.5995 | 19.0 | (1,0,3) |
| 26.46 | 3.3690 | 3.7 | (1,2,2) |
| 26.53 | 3.3601 | 1.2 | (1,1,3) |
| 28.00 | 3.1865 | 2.6 | (2,1,2) |
| 29.74 | 3.0040 | 7.3 | (0,0,4) |
| 29.89 | 2.9898 | 100.0 | (2,2,1) |
| 30.62 | 2.9192 | 25.2 | (1,3,0) |
| 31.21 | 2.8662 | 39.9 | (2,0,3) |
| 31.34 | 2.8544 | 94.0 | (1,2,3) |
| 31.54 | 2.8367 | 5.5 | (1,3,1) |
| 31.72 | 2.8210 | 75.1 | (1,0,4) |
| 32.30 | 2.7714 | 10.4 | (0,3,2) |
| 32.61 | 2.7457 | 99.3 | (2,2,2) |
| 32.67 | 2.7409 | 1.0 | (2,1,3) |
| 33.17 | 2.7012 | 2.2 | (1,1,4) |
| 33.60 | 2.6673 | 47.5 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.84106
eV/atom
Energy/atom
-41.96744
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.9674
eV/atom
Volume/atom
28.88
ų
c/a Ratio
1.4642
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.5926
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.003890
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5052
J/mol·K
Ω Parameter
1.9872
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.204%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3875
smaller = more stable mixing
VEC
8.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.207
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8247
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293308
Reference Citation
The crystal structure and related material properties of Nd2Tm8Bi5Sb were obtained from the Materials Project database (MP-ID: mp-3293308, 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_Nd2Tm8Bi5Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.20660048
_cell_length_b 9.37061231
_cell_length_c 12.01602604
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Tm8Bi5Sb
_chemical_formula_sum 'Nd4 Tm16 Bi10 Sb2'
_cell_volume 924.04287427
_cell_formula_units_Z 2
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 0.33088970 0.75000000 0.27971931 1.0
Nd Nd1 1 0.16911030 0.75000000 0.77971931 1.0
Nd Nd2 1 0.66879330 0.25000000 0.72151730 1.0
Nd Nd3 1 0.83120670 0.25000000 0.22151730 1.0
Tm Tm4 1 0.68416552 0.93325643 0.43748547 1.0
Tm Tm5 1 0.81583448 0.56674357 0.93748547 1.0
Tm Tm6 1 0.31444735 0.43885966 0.56330716 1.0
Tm Tm7 1 0.18555265 0.06114034 0.06330716 1.0
Tm Tm8 1 0.31444735 0.06114034 0.56330716 1.0
Tm Tm9 1 0.18555265 0.43885966 0.06330716 1.0
Tm Tm10 1 0.68416552 0.56674357 0.43748547 1.0
Tm Tm11 1 0.81583448 0.93325643 0.93748547 1.0
Tm Tm12 1 0.02351945 0.75000000 0.49748529 1.0
Tm Tm13 1 0.47648055 0.75000000 0.99748529 1.0
Tm Tm14 1 0.98025069 0.25000000 0.50337534 1.0
Tm Tm15 1 0.51974931 0.25000000 0.00337534 1.0
Tm Tm16 1 0.83708018 0.75000000 0.21053765 1.0
Tm Tm17 1 0.66291982 0.75000000 0.71053765 1.0
Tm Tm18 1 0.16730418 0.25000000 0.78705883 1.0
Tm Tm19 1 0.33269582 0.25000000 0.28705883 1.0
Bi Bi20 1 0.90087035 0.25000000 0.96186152 1.0
Bi Bi21 1 0.59912965 0.25000000 0.46186152 1.0
Bi Bi22 1 0.56399364 0.99382193 0.17092440 1.0
Bi Bi23 1 0.93600636 0.50617807 0.67092540 1.0
Bi Bi24 1 0.43620411 0.49380933 0.82923909 1.0
Bi Bi25 1 0.06379589 0.00619067 0.32924009 1.0
Bi Bi26 1 0.43620411 0.00619067 0.82923909 1.0
Bi Bi27 1 0.06379589 0.49380933 0.32924009 1.0
Bi Bi28 1 0.56399364 0.50617807 0.17092440 1.0
Bi Bi29 1 0.93600636 0.99382193 0.67092540 1.0
Sb Sb30 1 0.09902577 0.75000000 0.03653050 1.0
Sb Sb31 1 0.40097423 0.75000000 0.53653050 1.0
