AlSb3F15
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1047485 · Space group: P2_1/m (#11)
Basic Information
Formula
AlSb3F15
MP-ID
mp-1047485
Elements
3
Sites
38
Density
3.4439
g/cm³
Volume
653.08
ų
Cell a
10.8676
Å
Cell b
5.9072
Å
Cell c
10.5054
Å
α Angle
75.55
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
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 |
|---|---|---|---|
| 11.92 | 7.4269 | 2.0 | (1,0,1) |
| 15.49 | 5.7204 | 100.0 | (0,1,0) |
| 15.77 | 5.6213 | 3.1 | (0,1,1) |
| 16.31 | 5.4338 | 52.3 | (2,0,0) |
| 17.52 | 5.0619 | 1.8 | (1,1,0) |
| 17.76 | 4.9929 | 14.4 | (1,1,1) |
| 18.51 | 4.7929 | 1.6 | (2,0,1) |
| 19.27 | 4.6069 | 4.5 | (1,0,2) |
| 19.61 | 4.5269 | 1.6 | (0,1,-1) |
| 20.26 | 4.3828 | 5.7 | (0,1,2) |
| 21.26 | 4.1788 | 12.9 | (1,1,-1) |
| 21.87 | 4.0647 | 3.7 | (1,1,2) |
| 22.57 | 3.9397 | 81.3 | (2,1,0) |
| 23.96 | 3.7134 | 4.6 | (2,0,2) |
| 25.61 | 3.4781 | 2.2 | (2,1,-1) |
| 26.11 | 3.4126 | 16.7 | (3,0,1) |
| 26.12 | 3.4114 | 3.1 | (2,1,2) |
| 26.28 | 3.3910 | 32.9 | (0,0,3) |
| 27.02 | 3.3006 | 22.1 | (0,1,3) |
| 27.47 | 3.2474 | 2.1 | (1,1,-2) |
| 27.55 | 3.2371 | 1.6 | (1,0,3) |
| 29.33 | 3.0450 | 1.3 | (3,1,1) |
| 30.28 | 2.9520 | 1.5 | (0,2,1) |
| 30.29 | 2.9507 | 7.7 | (3,0,2) |
Energy Properties
Formation Energy/atom
-2.74292
eV/atom
Energy/atom
-5.10351
eV/atom
Energy above Hull
0.1697
eV/atom
Uncorrected Energy
-4.7388
eV/atom
Volume/atom
17.19
ų
c/a Ratio
0.9667
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.789
Element Family
Metalloid-Nonmetal
Solute Fraction
0.211
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6330
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.2631
J/mol·K
Ω Parameter
2.3166
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
55.123%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8363
smaller = more stable mixing
VEC
4.895
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.532
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5762
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.571
Family
F-rich Multi-Component
Matrix Element
F · 0.789
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1047485
Reference Citation
The crystal structure and related material properties of AlSb3F15 were obtained from the Materials Project database (MP-ID: mp-1047485, 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_AlSb3F15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86756900
_cell_length_b 5.90721200
_cell_length_c 10.50539850
_cell_angle_alpha 75.55086758
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlSb3F15
_chemical_formula_sum 'Al2 Sb6 F30'
_cell_volume 653.08336024
_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
Al Al0 1 0.75000000 0.47654900 0.75995800 1.0
Al Al1 1 0.25000000 0.52345100 0.24004200 1.0
Sb Sb2 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb3 1 0.55732600 0.94253200 0.16302700 1.0
Sb Sb4 1 0.44267400 0.05746800 0.83697300 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb6 1 0.94267400 0.94253200 0.16302700 1.0
Sb Sb7 1 0.05732600 0.05746800 0.83697300 1.0
F F8 1 0.75000000 0.58951400 0.59783200 1.0
F F9 1 0.75000000 0.84568800 0.17723700 1.0
F F10 1 0.75000000 0.64578300 0.86460500 1.0
F F11 1 0.25000000 0.41048600 0.40216800 1.0
F F12 1 0.25000000 0.35421700 0.13539500 1.0
F F13 1 0.25000000 0.15431200 0.82276300 1.0
F F14 1 0.38118500 0.13152800 0.60062700 1.0
F F15 1 0.41941100 0.08879100 0.32837800 1.0
F F16 1 0.41562700 0.10979700 0.02542900 1.0
F F17 1 0.61881500 0.86847200 0.39937300 1.0
F F18 1 0.58437300 0.89020300 0.97457100 1.0
F F19 1 0.58058900 0.91120900 0.67162200 1.0
F F20 1 0.08729500 0.71436700 0.54240300 1.0
F F21 1 0.11839100 0.69944900 0.20402000 1.0
F F22 1 0.11359100 0.74132800 0.86975900 1.0
F F23 1 0.91270500 0.28563300 0.45759700 1.0
F F24 1 0.88640900 0.25867200 0.13024100 1.0
F F25 1 0.88160900 0.30055100 0.79598000 1.0
F F26 1 0.58729500 0.28563300 0.45759700 1.0
F F27 1 0.61359100 0.25867200 0.13024100 1.0
F F28 1 0.61839100 0.30055100 0.79598000 1.0
F F29 1 0.41270500 0.71436700 0.54240300 1.0
F F30 1 0.38160900 0.69944900 0.20402000 1.0
F F31 1 0.38640900 0.74132800 0.86975900 1.0
F F32 1 0.11881500 0.13152800 0.60062700 1.0
F F33 1 0.08058900 0.08879100 0.32837800 1.0
F F34 1 0.08437300 0.10979700 0.02542900 1.0
F F35 1 0.88118500 0.86847200 0.39937300 1.0
F F36 1 0.91562700 0.89020300 0.97457100 1.0
F F37 1 0.91941100 0.91120900 0.67162200 1.0
