TaNb23As12
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293074 · Space group: Pm (#6)
Basic Information
Formula
TaNb23As12
MP-ID
mp-3293074
Elements
3
Sites
36
Density
8.5165
g/cm³
Volume
627.22
ų
Cell a
3.5185
Å
Cell b
12.0134
Å
Cell c
14.8388
Å
α Angle
89.97
°
β Angle
90.00
°
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 |
|---|---|---|---|
| 5.96 | 14.8388 | 8.1 | (0,0,1) |
| 7.36 | 12.0134 | 5.2 | (0,1,0) |
| 9.47 | 9.3392 | 2.4 | (0,1,1) |
| 9.47 | 9.3349 | 2.6 | (0,1,-1) |
| 11.93 | 7.4194 | 1.9 | (0,0,2) |
| 14.03 | 6.3139 | 3.7 | (0,1,2) |
| 14.03 | 6.3112 | 2.7 | (0,1,-2) |
| 14.75 | 6.0067 | 4.1 | (0,2,0) |
| 15.91 | 5.5687 | 1.4 | (0,2,1) |
| 19.01 | 4.6675 | 1.5 | (0,2,-2) |
| 23.01 | 3.8657 | 1.0 | (0,3,-1) |
| 25.28 | 3.5233 | 1.4 | (0,3,-2) |
| 26.03 | 3.4236 | 6.6 | (1,0,1) |
| 26.40 | 3.3767 | 2.7 | (1,1,0) |
| 27.08 | 3.2926 | 2.2 | (1,1,1) |
| 27.08 | 3.2924 | 7.0 | (1,1,-1) |
| 28.68 | 3.1131 | 1.1 | (0,3,3) |
| 29.75 | 3.0034 | 10.4 | (0,4,0) |
| 31.20 | 2.8671 | 8.2 | (1,0,3) |
| 31.85 | 2.8101 | 6.9 | (1,2,2) |
| 31.85 | 2.8096 | 5.7 | (1,2,-2) |
| 32.09 | 2.7890 | 1.1 | (1,1,3) |
| 32.16 | 2.7835 | 1.9 | (0,4,-2) |
| 33.68 | 2.6612 | 3.2 | (0,2,5) |
Energy Properties
Formation Energy/atom
-0.61728
eV/atom
Energy/atom
-22.67189
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.6719
eV/atom
Volume/atom
17.42
ų
c/a Ratio
4.2174
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
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
Nb · 0.639
Element Family
4d-TM
Solute Fraction
0.361
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7520
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2520
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.772%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2759
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6845
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.745
Family
Nb-rich Multi-Component
Matrix Element
Nb · 0.639
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293074
Reference Citation
The crystal structure and related material properties of TaNb23As12 were obtained from the Materials Project database (MP-ID: mp-3293074, 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_TaNb23As12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51850087
_cell_length_b 12.01341131
_cell_length_c 14.83876769
_cell_angle_alpha 89.97320249
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaNb23As12
_chemical_formula_sum 'Ta1 Nb23 As12'
_cell_volume 627.22274355
_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
Ta Ta0 1 0.50000000 0.02675021 0.39036811 1.0
Nb Nb1 1 0.00000000 0.18800143 0.29634461 1.0
Nb Nb2 1 0.00000000 0.52676274 0.11000050 1.0
Nb Nb3 1 0.50000000 0.91174638 0.07834341 1.0
Nb Nb4 1 0.00000000 0.88587008 0.92659564 1.0
Nb Nb5 1 0.00000000 0.85792741 0.47672924 1.0
Nb Nb6 1 0.50000000 0.68877699 0.20408377 1.0
Nb Nb7 1 0.50000000 0.38617271 0.57340288 1.0
Nb Nb8 1 0.00000000 0.58843167 0.57818056 1.0
Nb Nb9 1 0.50000000 0.61396846 0.42652881 1.0
Nb Nb10 1 0.00000000 0.08451381 0.75807771 1.0
Nb Nb11 1 0.50000000 0.64255165 0.97731688 1.0
Nb Nb12 1 0.00000000 0.14262498 0.52216812 1.0
Nb Nb13 1 0.00000000 0.41145924 0.42184576 1.0
Nb Nb14 1 0.50000000 0.41550442 0.25807222 1.0
Nb Nb15 1 0.50000000 0.58450090 0.74188376 1.0
Nb Nb16 1 0.50000000 0.97335039 0.60926483 1.0
Nb Nb17 1 0.50000000 0.35742141 0.02278920 1.0
Nb Nb18 1 0.00000000 0.11383081 0.07367683 1.0
Nb Nb19 1 0.50000000 0.08819715 0.92171309 1.0
Nb Nb20 1 0.00000000 0.47306786 0.89014403 1.0
Nb Nb21 1 0.00000000 0.81131180 0.70391098 1.0
Nb Nb22 1 0.50000000 0.31109936 0.79579007 1.0
Nb Nb23 1 0.00000000 0.91649516 0.24326995 1.0
As As24 1 0.00000000 0.42614873 0.70341214 1.0
As As25 1 0.00000000 0.24702109 0.91715228 1.0
As As26 1 0.00000000 0.31076383 0.15144884 1.0
As As27 1 0.50000000 0.74736935 0.58268339 1.0
As As28 1 0.50000000 0.25263377 0.41697222 1.0
As As29 1 0.00000000 0.57383558 0.29664296 1.0
As As30 1 0.50000000 0.18902626 0.65120217 1.0
As As31 1 0.00000000 0.75284993 0.08290334 1.0
As As32 1 0.50000000 0.81082968 0.34860545 1.0
As As33 1 0.00000000 0.68911809 0.84858365 1.0
As As34 1 0.50000000 0.07389046 0.20345740 1.0
As As35 1 0.50000000 0.92617518 0.79643321 1.0
