Nb12V22GeIr
High-Entropy Materials HEAMP-ID: mp-3293246 · Space group: P-31m (#162)
Basic Information
Formula
Nb12V22GeIr
MP-ID
mp-3293246
Elements
4
Sites
36
Density
7.5875
g/cm³
Volume
547.23
ų
Cell a
8.7529
Å
Cell b
8.7529
Å
Cell c
8.2478
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 10.73 | 8.2478 | 3.0 | (0,0,0,1) |
| 11.67 | 7.5802 | 13.8 | (1,0,-1,0) |
| 15.88 | 5.5811 | 8.1 | (1,0,-1,1) |
| 21.55 | 4.1239 | 7.5 | (0,0,0,2) |
| 23.01 | 3.8659 | 6.1 | (2,-1,-1,1) |
| 23.47 | 3.7901 | 1.2 | (2,0,-2,0) |
| 23.47 | 3.7901 | 2.4 | (2,-2,0,0) |
| 24.57 | 3.6225 | 5.8 | (1,0,-1,2) |
| 25.87 | 3.4439 | 2.7 | (2,0,-2,1) |
| 31.22 | 2.8650 | 3.5 | (3,-1,-2,0) |
| 32.07 | 2.7906 | 3.8 | (2,0,-2,2) |
| 33.10 | 2.7064 | 1.4 | (3,-1,-2,1) |
| 33.10 | 2.7064 | 1.4 | (3,-2,-1,1) |
| 34.71 | 2.5845 | 1.1 | (1,0,-1,3) |
| 35.53 | 2.5267 | 51.8 | (3,0,-3,0) |
| 35.53 | 2.5267 | 25.9 | (3,-3,0,0) |
| 38.25 | 2.3529 | 4.1 | (3,-1,-2,2) |
| 38.68 | 2.3280 | 100.0 | (2,-1,-1,3) |
| 41.26 | 2.1882 | 6.1 | (4,-2,-2,0) |
| 41.26 | 2.1882 | 3.0 | (2,-4,2,0) |
| 41.93 | 2.1545 | 94.4 | (3,0,-3,2) |
| 41.93 | 2.1545 | 47.2 | (3,-3,0,2) |
| 42.75 | 2.1150 | 70.1 | (4,-2,-2,1) |
| 43.91 | 2.0620 | 15.9 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.16065
eV/atom
Energy/atom
-18.85540
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8554
eV/atom
Volume/atom
15.20
ų
c/a Ratio
0.9423
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0093
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.611
Element Family
3d-TM
Solute Fraction
0.389
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8662
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2020
J/mol·K
Ω Parameter
3.1048
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.347%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1143
smaller = more stable mixing
VEC
5.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.475
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6249
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293246
Reference Citation
The crystal structure and related material properties of Nb12V22GeIr were obtained from the Materials Project database (MP-ID: mp-3293246, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Nb12V22GeIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75285089
_cell_length_b 8.75284991
_cell_length_c 8.24781955
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999244
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb12V22GeIr
_chemical_formula_sum 'Nb12 V22 Ge1 Ir1'
_cell_volume 547.22865055
_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
Nb Nb0 1 0.33519795 1.00000000 0.06235010 1.0
Nb Nb1 1 0.66480205 0.00000000 0.93764990 1.0
Nb Nb2 1 1.00000000 0.33519795 0.06235010 1.0
Nb Nb3 1 0.66553172 0.00000000 0.55988577 1.0
Nb Nb4 1 1.00000000 0.33446828 0.44011423 1.0
Nb Nb5 1 0.00000000 0.66480205 0.93764990 1.0
Nb Nb6 1 0.33446828 1.00000000 0.44011423 1.0
Nb Nb7 1 0.00000000 0.66553172 0.55988577 1.0
Nb Nb8 1 0.66480205 0.66480205 0.06235010 1.0
Nb Nb9 1 0.33519795 0.33519795 0.93764990 1.0
Nb Nb10 1 0.33446828 0.33446828 0.55988577 1.0
Nb Nb11 1 0.66553172 0.66553172 0.44011423 1.0
V V12 1 0.16432695 0.49686011 0.74981235 1.0
V V13 1 0.83567305 0.50313989 0.25018765 1.0
V V14 1 0.50313989 0.66746684 0.74981235 1.0
V V15 1 0.49686011 0.16432695 0.74981235 1.0
V V16 1 0.49686011 0.33253316 0.25018765 1.0
V V17 1 0.50313989 0.83567305 0.25018765 1.0
V V18 1 0.33253316 0.83567305 0.74981235 1.0
V V19 1 0.66746684 0.50313989 0.74981235 1.0
V V20 1 0.66746684 0.16432695 0.25018765 1.0
V V21 1 0.33253316 0.49686011 0.25018765 1.0
V V22 1 0.83567305 0.33253316 0.74981235 1.0
V V23 1 0.16432695 0.66746684 0.25018765 1.0
V V24 1 0.33333300 0.66666700 0.50000000 1.0
V V25 1 0.66666700 0.33333300 0.50000000 1.0
V V26 1 0.66666700 0.33333300 0.00000000 1.0
V V27 1 0.33333300 0.66666700 0.00000000 1.0
V V28 1 0.17113195 0.00000000 0.75180118 1.0
V V29 1 0.82886805 1.00000000 0.24819882 1.0
V V30 1 0.00000000 0.17113195 0.75180118 1.0
V V31 1 1.00000000 0.82886805 0.24819882 1.0
V V32 1 0.82886805 0.82886805 0.75180118 1.0
V V33 1 0.17113195 0.17113195 0.24819882 1.0
Ge Ge34 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir35 1 0.00000000 0.00000000 0.00000000 1.0
