AlV6GaIr8
高熵材料 HEAMP-ID: mp-3296298 · Space group: C2/m (#12)
Basic Information
Formula
AlV6GaIr8
MP-ID
mp-3296298
Elements
4
Sites
32
Density
14.7148
g/cm³
Volume
437.87
ų
Cell a
8.7023
Å
Cell b
8.7023
Å
Cell c
6.6159
Å
α Angle
69.25
°
β Angle
69.25
°
γ Angle
81.01
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 15.13 | 5.8545 | 1.7 | (1,1,0) |
| 15.14 | 5.8538 | 1.7 | (0,0,1) |
| 26.06 | 3.4189 | 53.8 | (1,1,-1) |
| 31.59 | 2.8322 | 39.5 | (2,2,2) |
| 31.66 | 2.8263 | 36.5 | (2,-2,0) |
| 35.26 | 2.5452 | 1.3 | (3,-1,0) |
| 35.26 | 2.5452 | 1.3 | (2,-2,1) |
| 40.36 | 2.2346 | 2.9 | (2,2,-1) |
| 40.37 | 2.2345 | 2.9 | (1,1,-2) |
| 41.40 | 2.1812 | 48.0 | (3,3,1) |
| 41.40 | 2.1809 | 48.0 | (1,1,3) |
| 41.45 | 2.1784 | 100.0 | (3,-1,-1) |
| 42.01 | 2.1508 | 1.0 | (3,3,2) |
| 42.01 | 2.1507 | 1.0 | (2,2,3) |
| 42.06 | 2.1482 | 1.5 | (4,0,1) |
| 42.06 | 2.1481 | 1.5 | (3,-1,2) |
| 45.33 | 2.0006 | 78.2 | (4,0,2) |
| 46.54 | 1.9515 | 2.7 | (3,3,0) |
| 46.54 | 1.9513 | 2.7 | (0,0,3) |
| 52.18 | 1.7529 | 2.1 | (4,0,-1) |
| 52.18 | 1.7528 | 2.1 | (3,-1,-2) |
| 53.03 | 1.7268 | 8.9 | (5,1,1) |
| 53.03 | 1.7268 | 8.9 | (1,5,1) |
| 53.04 | 1.7266 | 17.9 | (3,-1,3) |
Energy Properties
Formation Energy/atom
-0.63288
eV/atom
Energy/atom
-33.23207
eV/atom
Energy above Hull
0.0256
eV/atom
Uncorrected Energy
-33.2321
eV/atom
Volume/atom
13.68
ų
c/a Ratio
0.7602
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.7811
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.022340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
0.6300
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.561%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2783
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.719
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296298
Reference Citation
The crystal structure and related material properties of AlV6GaIr8 were obtained from the Materials Project database (MP-ID: mp-3296298, 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_AlV6GaIr8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70230698
_cell_length_b 8.70230611
_cell_length_c 6.61585950
_cell_angle_alpha 69.25188687
_cell_angle_beta 69.25188871
_cell_angle_gamma 81.01495153
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlV6GaIr8
_chemical_formula_sum 'Al2 V12 Ga2 Ir16'
_cell_volume 437.87214649
_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 0.87481998 0.12518002 1.00000000 1.0
Al Al1 1 0.12518002 0.87481998 0.00000000 1.0
V V2 1 0.01234805 0.26301580 0.27657274 1.0
V V3 1 0.26301580 0.01234805 0.27657274 1.0
V V4 1 0.76137436 0.51517731 0.27496433 1.0
V V5 1 0.51517731 0.76137436 0.27496433 1.0
V V6 1 0.12382191 0.37369645 0.50249914 1.0
V V7 1 0.37369645 0.12382191 0.50249914 1.0
V V8 1 0.87617809 0.62630355 0.49750086 1.0
V V9 1 0.62630355 0.87617809 0.49750086 1.0
V V10 1 0.73698420 0.98765195 0.72342726 1.0
V V11 1 0.98765195 0.73698420 0.72342726 1.0
V V12 1 0.48482269 0.23862564 0.72503567 1.0
V V13 1 0.23862564 0.48482269 0.72503567 1.0
Ga Ga14 1 0.62581579 0.37418421 0.00000000 1.0
Ga Ga15 1 0.37418421 0.62581579 1.00000000 1.0
Ir Ir16 1 0.32081018 0.32081018 0.10559415 1.0
Ir Ir17 1 0.05050328 0.05050328 0.64631213 1.0
Ir Ir18 1 0.82387604 0.82387604 0.10041369 1.0
Ir Ir19 1 0.55238799 0.55238799 0.64318250 1.0
Ir Ir20 1 0.44761201 0.44761201 0.35681750 1.0
Ir Ir21 1 0.17612396 0.17612396 0.89958631 1.0
Ir Ir22 1 0.94949672 0.94949672 0.35368787 1.0
Ir Ir23 1 0.67918982 0.67918982 0.89440585 1.0
Ir Ir24 1 0.07158606 0.57225448 0.10340579 1.0
Ir Ir25 1 0.57225448 0.07158606 0.10340579 1.0
Ir Ir26 1 0.80177314 0.30150189 0.64382705 1.0
Ir Ir27 1 0.30150189 0.80177314 0.64382705 1.0
Ir Ir28 1 0.19822686 0.69849811 0.35617295 1.0
Ir Ir29 1 0.69849811 0.19822686 0.35617295 1.0
Ir Ir30 1 0.92841394 0.42774552 0.89659421 1.0
Ir Ir31 1 0.42774552 0.92841394 0.89659421 1.0
