HoTm3ScBi3
高熵材料 HEAMP-ID: mp-3295326 · Space group: Pnma (#62)
Basic Information
Formula
HoTm3ScBi3
MP-ID
mp-3295326
Elements
4
Sites
32
Density
10.1445
g/cm³
Volume
879.75
ų
Cell a
8.0298
Å
Cell b
9.2692
Å
Cell c
11.8200
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
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 |
|---|---|---|---|
| 13.33 | 6.6421 | 5.9 | (1,0,1) |
| 20.98 | 4.2342 | 1.1 | (1,1,2) |
| 23.40 | 3.8016 | 4.0 | (2,0,1) |
| 23.41 | 3.8008 | 43.8 | (1,2,1) |
| 24.16 | 3.6841 | 4.8 | (2,1,0) |
| 25.18 | 3.5371 | 42.4 | (1,0,3) |
| 26.85 | 3.3210 | 2.1 | (2,0,2) |
| 26.85 | 3.3205 | 1.5 | (1,2,2) |
| 28.55 | 3.1264 | 1.5 | (2,1,2) |
| 29.43 | 3.0346 | 3.4 | (2,2,0) |
| 29.89 | 2.9893 | 7.0 | (0,3,1) |
| 30.25 | 2.9550 | 3.7 | (0,0,4) |
| 30.41 | 2.9393 | 100.0 | (2,2,1) |
| 31.82 | 2.8121 | 43.5 | (2,0,3) |
| 31.83 | 2.8118 | 54.9 | (1,2,3) |
| 31.95 | 2.8015 | 44.7 | (1,3,1) |
| 32.28 | 2.7732 | 85.3 | (1,0,4) |
| 33.19 | 2.6995 | 69.0 | (2,2,2) |
| 33.29 | 2.6910 | 11.5 | (2,1,3) |
| 33.74 | 2.6568 | 2.8 | (1,1,4) |
| 34.35 | 2.6105 | 29.0 | (3,0,1) |
| 34.61 | 2.5916 | 2.5 | (1,3,2) |
| 35.73 | 2.5127 | 20.2 | (3,1,1) |
| 36.05 | 2.4916 | 31.3 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.76177
eV/atom
Energy/atom
-41.40550
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.4055
eV/atom
Volume/atom
27.49
ų
c/a Ratio
1.4720
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.3101
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.003760
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2555
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4381
J/mol·K
Ω Parameter
2.9815
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.337%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3659
smaller = more stable mixing
VEC
8.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.654
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295326
Reference Citation
The crystal structure and related material properties of HoTm3ScBi3 were obtained from the Materials Project database (MP-ID: mp-3295326, 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_HoTm3ScBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02975124
_cell_length_b 9.26914564
_cell_length_c 11.82002432
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTm3ScBi3
_chemical_formula_sum 'Ho4 Tm12 Sc4 Bi12'
_cell_volume 879.75180676
_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
Ho Ho0 1 0.31721959 0.25000000 0.21821601 1.0
Ho Ho1 1 0.81721959 0.25000000 0.28178399 1.0
Ho Ho2 1 0.68278041 0.75000000 0.78178399 1.0
Ho Ho3 1 0.18278041 0.75000000 0.71821601 1.0
Tm Tm4 1 0.35603368 0.75000000 0.21600936 1.0
Tm Tm5 1 0.85603368 0.75000000 0.28399064 1.0
Tm Tm6 1 0.64396632 0.25000000 0.78399064 1.0
Tm Tm7 1 0.14396632 0.25000000 0.71600936 1.0
Tm Tm8 1 0.69533627 0.56610069 0.05991377 1.0
Tm Tm9 1 0.19533627 0.93389931 0.44008623 1.0
Tm Tm10 1 0.30466373 0.06610069 0.94008623 1.0
Tm Tm11 1 0.80466373 0.43389931 0.55991377 1.0
Tm Tm12 1 0.30466373 0.43389931 0.94008623 1.0
Tm Tm13 1 0.80466373 0.06610069 0.55991377 1.0
Tm Tm14 1 0.69533627 0.93389931 0.05991377 1.0
Tm Tm15 1 0.19533627 0.56610069 0.44008623 1.0
Sc Sc16 1 0.47763457 0.25000000 0.48800704 1.0
Sc Sc17 1 0.97763457 0.25000000 0.01199296 1.0
Sc Sc18 1 0.52236543 0.75000000 0.51199296 1.0
Sc Sc19 1 0.02236543 0.75000000 0.98800704 1.0
Bi Bi20 1 0.40175362 0.75000000 0.95908118 1.0
Bi Bi21 1 0.90175362 0.75000000 0.54091882 1.0
Bi Bi22 1 0.59824638 0.25000000 0.04091882 1.0
Bi Bi23 1 0.09824638 0.25000000 0.45908118 1.0
Bi Bi24 1 0.56637505 0.99519458 0.33096247 1.0
Bi Bi25 1 0.06637505 0.50480542 0.16903753 1.0
Bi Bi26 1 0.43362495 0.49519458 0.66903753 1.0
Bi Bi27 1 0.93362495 0.00480542 0.83096247 1.0
Bi Bi28 1 0.43362495 0.00480542 0.66903753 1.0
Bi Bi29 1 0.93362495 0.49519458 0.83096247 1.0
Bi Bi30 1 0.56637505 0.50480542 0.33096247 1.0
Bi Bi31 1 0.06637505 0.99519458 0.16903753 1.0
