Basic Information
Formula
Nb4GaTe4
MP-ID
mp-3293450
Elements
3
Sites
36
Density
6.1620
g/cm³
Volume
1,025.92
ų
Cell a
4.8840
Å
Cell b
11.0622
Å
Cell c
18.9886
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.25 | 9.5585 | 100.0 | (0,1,1) |
| 9.31 | 9.4943 | 46.6 | (0,0,2) |
| 16.02 | 5.5311 | 7.9 | (0,2,0) |
| 16.13 | 5.4938 | 13.9 | (0,1,3) |
| 18.57 | 4.7792 | 3.9 | (0,2,2) |
| 18.69 | 4.7471 | 3.3 | (0,0,4) |
| 21.99 | 4.0427 | 1.6 | (1,1,2) |
| 24.31 | 3.6610 | 2.9 | (1,2,0) |
| 24.39 | 3.6502 | 1.4 | (1,1,3) |
| 24.59 | 3.6198 | 1.4 | (0,3,1) |
| 24.77 | 3.5948 | 30.0 | (1,2,1) |
| 24.79 | 3.5919 | 6.8 | (0,1,5) |
| 26.09 | 3.4159 | 1.3 | (1,2,2) |
| 26.18 | 3.4041 | 2.5 | (1,0,4) |
| 27.41 | 3.2535 | 17.8 | (1,1,4) |
| 28.00 | 3.1862 | 4.2 | (0,3,3) |
| 28.51 | 3.1308 | 5.0 | (0,2,5) |
| 29.35 | 3.0427 | 3.5 | (0,1,6) |
| 30.70 | 2.9121 | 4.3 | (0,3,4) |
| 31.84 | 2.8109 | 7.5 | (1,3,2) |
| 32.37 | 2.7656 | 3.5 | (0,4,0) |
| 32.60 | 2.7469 | 2.3 | (0,2,6) |
| 32.72 | 2.7367 | 5.8 | (0,4,1) |
| 33.75 | 2.6559 | 2.8 | (1,0,6) |
Energy Properties
Formation Energy/atom
-0.55984
eV/atom
Energy/atom
-24.12072
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.1207
eV/atom
Volume/atom
28.50
ų
c/a Ratio
3.8879
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.444
Element Family
4d-TM
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
41.6979
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.663%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2360
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.303
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293450
Reference Citation
The crystal structure and related material properties of Nb4GaTe4 were obtained from the Materials Project database (MP-ID: mp-3293450, 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_Nb4GaTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88401615
_cell_length_b 11.06223559
_cell_length_c 18.98855145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb4GaTe4
_chemical_formula_sum 'Nb16 Ga4 Te16'
_cell_volume 1025.91606354
_cell_formula_units_Z 4
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 0.50000000 0.56432239 0.37930532 1.0
Nb Nb1 1 0.50000000 0.43567761 0.62069468 1.0
Nb Nb2 1 0.50000000 0.06432239 0.12069468 1.0
Nb Nb3 1 0.50000000 0.93567761 0.87930532 1.0
Nb Nb4 1 0.50000000 0.70829970 0.53659786 1.0
Nb Nb5 1 0.50000000 0.29170030 0.46340214 1.0
Nb Nb6 1 0.50000000 0.20829970 0.96340214 1.0
Nb Nb7 1 0.50000000 0.79170030 0.03659786 1.0
Nb Nb8 1 0.00000000 0.69231312 0.44044405 1.0
Nb Nb9 1 0.00000000 0.30768688 0.55955595 1.0
Nb Nb10 1 0.00000000 0.19231312 0.05955595 1.0
Nb Nb11 1 0.00000000 0.80768688 0.94044405 1.0
Nb Nb12 1 0.00000000 0.39823117 0.38858742 1.0
Nb Nb13 1 0.00000000 0.60176883 0.61141258 1.0
Nb Nb14 1 0.00000000 0.89823117 0.11141258 1.0
Nb Nb15 1 0.00000000 0.10176883 0.88858742 1.0
Ga Ga16 1 0.24999395 0.50000000 0.50000000 1.0
Ga Ga17 1 0.75000605 0.00000000 0.00000000 1.0
Ga Ga18 1 0.75000605 0.50000000 0.50000000 1.0
Ga Ga19 1 0.24999395 0.00000000 0.00000000 1.0
Te Te20 1 0.00000000 0.84532168 0.56164458 1.0
Te Te21 1 0.00000000 0.15467832 0.43835542 1.0
Te Te22 1 0.00000000 0.34532168 0.93835542 1.0
Te Te23 1 0.00000000 0.65467832 0.06164458 1.0
Te Te24 1 0.50000000 0.33207538 0.31507547 1.0
Te Te25 1 0.50000000 0.66792462 0.68492453 1.0
Te Te26 1 0.50000000 0.83207538 0.18492453 1.0
Te Te27 1 0.50000000 0.16792462 0.81507547 1.0
Te Te28 1 0.50000000 0.81976969 0.40072362 1.0
Te Te29 1 0.50000000 0.18023031 0.59927638 1.0
Te Te30 1 0.50000000 0.31976969 0.09927638 1.0
Te Te31 1 0.50000000 0.68023031 0.90072362 1.0
Te Te32 1 0.00000000 0.60475501 0.29920626 1.0
Te Te33 1 0.00000000 0.39524499 0.70079374 1.0
Te Te34 1 0.00000000 0.10475501 0.20079374 1.0
Te Te35 1 0.00000000 0.89524499 0.79920626 1.0
