Nb4Ga3TcC
High-Entropy Materials HEAMP-ID: mp-3295896 · Space group: P-31m (#162)
Basic Information
Formula
Nb4Ga3TcC
MP-ID
mp-3295896
Elements
4
Sites
18
Density
8.4975
g/cm³
Volume
269.99
ų
Cell a
7.6733
Å
Cell b
7.6733
Å
Cell c
5.2948
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 |
|---|---|---|---|
| 13.32 | 6.6453 | 1.3 | (1,0,-1,0) |
| 23.18 | 3.8367 | 2.2 | (2,-1,-1,0) |
| 26.83 | 3.3226 | 1.5 | (2,0,-2,0) |
| 33.86 | 2.6474 | 12.1 | (0,0,0,2) |
| 35.75 | 2.5117 | 35.6 | (3,-1,-2,0) |
| 36.54 | 2.4594 | 16.3 | (1,0,-1,2) |
| 39.72 | 2.2693 | 100.0 | (3,-1,-2,1) |
| 40.73 | 2.2151 | 18.6 | (3,0,-3,0) |
| 40.73 | 2.2151 | 9.3 | (0,3,-3,0) |
| 41.44 | 2.1790 | 43.7 | (2,-1,-1,2) |
| 41.44 | 2.1790 | 21.9 | (1,1,-2,2) |
| 43.72 | 2.0705 | 6.8 | (2,0,-2,2) |
| 47.39 | 1.9183 | 1.5 | (2,2,-4,0) |
| 49.45 | 1.8431 | 2.1 | (4,-1,-3,0) |
| 49.45 | 1.8431 | 2.1 | (3,1,-4,0) |
| 50.61 | 1.8036 | 4.4 | (4,-2,-2,1) |
| 50.61 | 1.8036 | 2.2 | (2,2,-4,1) |
| 52.58 | 1.7406 | 1.2 | (4,-3,-1,1) |
| 52.58 | 1.7406 | 5.9 | (4,-1,-3,1) |
| 53.97 | 1.6989 | 1.4 | (3,0,-3,2) |
| 55.30 | 1.6613 | 2.4 | (4,0,-4,0) |
| 59.51 | 1.5534 | 9.0 | (4,-2,-2,2) |
| 59.51 | 1.5534 | 4.5 | (2,2,-4,2) |
| 61.28 | 1.5126 | 1.0 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.49911
eV/atom
Energy/atom
-19.29650
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.2965
eV/atom
Volume/atom
15.00
ų
c/a Ratio
0.6900
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
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 · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.111
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.8084
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.451%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2852
smaller = more stable mixing
VEC
4.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.213
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295896
Reference Citation
The crystal structure and related material properties of Nb4Ga3TcC were obtained from the Materials Project database (MP-ID: mp-3295896, 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_Nb4Ga3TcC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67331844
_cell_length_b 7.67331787
_cell_length_c 5.29474742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000672
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4Ga3TcC
_chemical_formula_sum 'Nb8 Ga6 Tc2 C2'
_cell_volume 269.98663178
_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
Nb Nb0 1 0.23263578 0.00000000 0.25541337 1.0
Nb Nb1 1 0.76736422 1.00000000 0.74458663 1.0
Nb Nb2 1 0.00000000 0.23263578 0.25541337 1.0
Nb Nb3 1 1.00000000 0.76736422 0.74458663 1.0
Nb Nb4 1 0.76736422 0.76736422 0.25541337 1.0
Nb Nb5 1 0.23263578 0.23263578 0.74458663 1.0
Nb Nb6 1 0.66666700 0.33333300 0.50000000 1.0
Nb Nb7 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga8 1 0.59077790 1.00000000 0.23174754 1.0
Ga Ga9 1 0.40922210 0.00000000 0.76825246 1.0
Ga Ga10 1 1.00000000 0.59077790 0.23174754 1.0
Ga Ga11 1 0.00000000 0.40922210 0.76825246 1.0
Ga Ga12 1 0.40922210 0.40922210 0.23174754 1.0
Ga Ga13 1 0.59077790 0.59077790 0.76825246 1.0
Tc Tc14 1 0.33333300 0.66666700 0.00000000 1.0
Tc Tc15 1 0.66666700 0.33333300 0.00000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
