Ho4Sc16Bi11Sb
High-Entropy Materials HEAMP-ID: mp-3296307 · Space group: Pm (#6)
Basic Information
Formula
Ho4Sc16Bi11Sb
MP-ID
mp-3296307
Elements
4
Sites
32
Density
7.7502
g/cm³
Volume
814.09
ų
Cell a
7.8455
Å
Cell b
8.9928
Å
Cell c
11.5387
Å
α Angle
90.00
°
β Angle
90.03
°
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 |
|---|---|---|---|
| 7.66 | 11.5387 | 2.1 | (0,0,1) |
| 9.84 | 8.9928 | 1.4 | (0,1,0) |
| 12.48 | 7.0931 | 69.1 | (0,1,1) |
| 13.64 | 6.4896 | 1.8 | (1,0,-1) |
| 13.65 | 6.4860 | 1.7 | (1,0,1) |
| 14.99 | 5.9119 | 1.1 | (1,1,0) |
| 15.36 | 5.7693 | 28.5 | (0,0,2) |
| 16.85 | 5.2625 | 9.8 | (1,1,-1) |
| 16.85 | 5.2605 | 7.8 | (1,1,1) |
| 19.09 | 4.6492 | 12.5 | (1,0,-2) |
| 19.10 | 4.6466 | 6.8 | (1,0,2) |
| 21.52 | 4.1299 | 12.3 | (1,1,-2) |
| 21.53 | 4.1281 | 6.8 | (1,1,2) |
| 22.67 | 3.9227 | 26.0 | (2,0,0) |
| 23.96 | 3.7147 | 12.1 | (2,0,-1) |
| 23.96 | 3.7133 | 14.6 | (2,0,1) |
| 24.08 | 3.6960 | 82.9 | (1,2,-1) |
| 24.08 | 3.6953 | 84.8 | (1,2,1) |
| 24.76 | 3.5955 | 1.8 | (2,1,0) |
| 25.11 | 3.5465 | 41.0 | (0,2,2) |
| 25.79 | 3.4544 | 73.9 | (1,0,-3) |
| 25.80 | 3.4527 | 82.5 | (1,0,3) |
| 25.95 | 3.4333 | 3.1 | (2,1,-1) |
| 25.96 | 3.4322 | 8.5 | (2,1,1) |
Energy Properties
Formation Energy/atom
-0.74805
eV/atom
Energy/atom
-31.47094
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.4709
eV/atom
Volume/atom
25.44
ų
c/a Ratio
1.4708
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
3.5546
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004370
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9947
J/mol·K
Ω Parameter
0.6233
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.448%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3359
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.326
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7804
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296307
Reference Citation
The crystal structure and related material properties of Ho4Sc16Bi11Sb were obtained from the Materials Project database (MP-ID: mp-3296307, 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_Ho4Sc16Bi11Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84545662
_cell_length_b 8.99283529
_cell_length_c 11.53868171
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.03426662
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4Sc16Bi11Sb
_chemical_formula_sum 'Ho4 Sc16 Bi11 Sb1'
_cell_volume 814.08730045
_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
Ho Ho0 1 0.31813218 0.25000000 0.21770868 1.0
Ho Ho1 1 0.81763189 0.25000000 0.28232423 1.0
Ho Ho2 1 0.67795129 0.75000000 0.78543989 1.0
Ho Ho3 1 0.18371935 0.75000000 0.71963432 1.0
Sc Sc4 1 0.34978463 0.75000000 0.21571714 1.0
Sc Sc5 1 0.84848625 0.75000000 0.28042914 1.0
Sc Sc6 1 0.65230404 0.25000000 0.78063559 1.0
Sc Sc7 1 0.15124106 0.25000000 0.72039794 1.0
Sc Sc8 1 0.68842175 0.57002465 0.06182286 1.0
Sc Sc9 1 0.19234628 0.93221837 0.43614419 1.0
Sc Sc10 1 0.30920587 0.06360304 0.93755325 1.0
Sc Sc11 1 0.80801452 0.43264395 0.56313381 1.0
Sc Sc12 1 0.30920587 0.43639696 0.93755325 1.0
Sc Sc13 1 0.80801452 0.06735605 0.56313381 1.0
Sc Sc14 1 0.68842175 0.92997535 0.06182286 1.0
Sc Sc15 1 0.19234628 0.56778163 0.43614419 1.0
Sc Sc16 1 0.48265839 0.25000000 0.48963719 1.0
Sc Sc17 1 0.98328641 0.25000000 0.00965743 1.0
Sc Sc18 1 0.51838105 0.75000000 0.51059072 1.0
Sc Sc19 1 0.02089613 0.75000000 0.98956360 1.0
Bi Bi20 1 0.90287983 0.75000000 0.53410443 1.0
Bi Bi21 1 0.59856819 0.25000000 0.03337078 1.0
Bi Bi22 1 0.09837915 0.25000000 0.46690324 1.0
Bi Bi23 1 0.56357961 0.99081588 0.32841352 1.0
Bi Bi24 1 0.06305008 0.50853345 0.17124769 1.0
Bi Bi25 1 0.43655188 0.49090366 0.67173799 1.0
Bi Bi26 1 0.93629171 0.00834164 0.82842868 1.0
Bi Bi27 1 0.43655188 0.00909634 0.67173799 1.0
Bi Bi28 1 0.93629171 0.49165836 0.82842868 1.0
Bi Bi29 1 0.56357961 0.50918412 0.32841352 1.0
Bi Bi30 1 0.06305008 0.99146655 0.17124769 1.0
Sb Sb31 1 0.40077775 0.75000000 0.96692268 1.0
