TaCu3S4
Elasticity Data ELAMP-ID: mp-10748 · Space group: P-43m (#215)
Basic Information
Formula
TaCu3S4
MP-ID
mp-10748
Elements
3
Sites
8
Density
5.0256
g/cm³
Volume
165.16
ų
Cell a
5.4866
Å
Cell b
5.4866
Å
Cell c
5.4866
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.15 | 5.4866 | 100.0 | (1,0,0) |
| 22.92 | 3.8796 | 16.0 | (1,1,0) |
| 28.17 | 3.1677 | 10.9 | (1,1,1) |
| 32.64 | 2.7433 | 18.1 | (2,0,0) |
| 36.62 | 2.4537 | 48.3 | (2,1,0) |
| 40.26 | 2.2399 | 7.7 | (2,1,1) |
| 46.83 | 1.9398 | 53.0 | (2,2,0) |
| 49.86 | 1.8289 | 26.4 | (3,0,0) |
| 52.76 | 1.7350 | 3.6 | (3,1,0) |
| 55.55 | 1.6543 | 3.7 | (3,1,1) |
| 58.25 | 1.5838 | 4.8 | (2,2,2) |
| 60.88 | 1.5217 | 12.9 | (3,2,0) |
| 63.44 | 1.4663 | 4.4 | (3,2,1) |
| 68.39 | 1.3716 | 8.1 | (4,0,0) |
| 70.81 | 1.3307 | 13.8 | (3,2,2) |
| 73.19 | 1.2932 | 2.3 | (3,3,0) |
| 75.54 | 1.2587 | 1.4 | (3,3,1) |
| 77.86 | 1.2268 | 5.9 | (4,2,0) |
| 80.17 | 1.1973 | 9.8 | (4,2,1) |
| 82.46 | 1.1697 | 1.1 | (3,3,2) |
| 87.00 | 1.1199 | 17.0 | (4,2,2) |
| 89.26 | 1.0973 | 4.7 | (4,3,0) |
Energy Properties
Formation Energy/atom
-0.86803
eV/atom
Energy/atom
-5.95730
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.8683
eV/atom
Volume/atom
20.64
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
1.929
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
32.410
GPa
GVRH
24.368
GPa
Young's Modulus E
58.454
GPa
Poisson Ratio ν
0.199
Pugh Ratio K/G
1.330
Vickers Hardness Est.
6.277
GPa
Ductility
Ductile
Anisotropy
0.911
Lame λ
16.165
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9110
Homogeneous Poisson ν
0.1990
Debye Temperature
263.7
K
Sound Velocity
2,430.8
m/s
Homogeneity
0.1990
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10748
Reference Citation
The crystal structure and related material properties of TaCu3S4 were obtained from the Materials Project database (MP-ID: mp-10748, 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_TaCu3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48655743
_cell_length_b 5.48655743
_cell_length_c 5.48655743
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3S4
_chemical_formula_sum 'Ta1 Cu3 S4'
_cell_volume 165.15806594
_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 -0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 -0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 -0.00000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1.0
S S4 1 0.24285373 0.75714727 0.75714727 1.0
S S5 1 0.75714727 0.75714727 0.24285373 1.0
S S6 1 0.75714727 0.24285373 0.75714727 1.0
S S7 1 0.24285373 0.24285373 0.24285373 1.0
