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TaCr3(CuS4)2

Alexandria ALEX

Alex-ID: agm005282159 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
TaCr3(CuS4)2
Alex-ID
agm005282159
Elements
4
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
483.84
ų
Cell a
12.1623
Å
Cell b
5.7662
Å
Cell c
8.8969
Å
α angle
50.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr3(CuS4)2
Ta
2.00 · 7.1%
Cr
6.00 · 21.4%
Cu
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.9911
eV/atom
Corrected total energy
-191.8743
eV
Raw total energy
-181.2590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
7.5374
Total magnetisation
17.4912
μB

Additional Information

Prototype ID

AB2C3D8_46_spg11

Decomposition

TaCu3S4 Cr2CuS4 Ta4CrS8

Computed at

2023-05-12 10:24:14.022437

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282159).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005282159
data_agm005282159
_cell_length_a     12.16229
_cell_length_b     5.76615
_cell_length_c     8.89691
_cell_angle_alpha  50.84717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.84107
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cr3 Cr 0.24643 0.22835 0.76618 1.00000
  Cr4 Cr 0.75357 0.77165 0.23382 1.00000
  Cr5 Cr 0.25357 0.22835 0.26618 1.00000
  Cr6 Cr 0.74643 0.77165 0.73382 1.00000
  Cu1 Cu 0.08491 0.84239 0.26331 1.00000
  Cu2 Cu 0.91509 0.15761 0.73669 1.00000
  Cu3 Cu 0.41509 0.84239 0.76331 1.00000
  Cu4 Cu 0.58491 0.15761 0.23669 1.00000
  S1 S 0.16920 0.26644 0.00508 1.00000
  S2 S 0.83080 0.73356 0.99492 1.00000
  S3 S 0.32849 0.74541 0.01912 1.00000
  S4 S 0.67151 0.25459 0.98088 1.00000
  S5 S 0.66920 0.73356 0.49492 1.00000
  S6 S 0.33080 0.26644 0.50508 1.00000
  S7 S 0.82849 0.25459 0.48088 1.00000
  S8 S 0.17151 0.74541 0.51912 1.00000
  S9 S 0.08568 0.99001 0.75911 1.00000
  S10 S 0.91432 0.00999 0.24089 1.00000
  S11 S 0.41432 0.99001 0.25911 1.00000
  S12 S 0.58568 0.00999 0.74089 1.00000
  S13 S 0.08856 0.47262 0.24910 1.00000
  S14 S 0.91144 0.52738 0.75090 1.00000
  S15 S 0.41144 0.47262 0.74910 1.00000
  S16 S 0.58856 0.52738 0.25090 1.00000
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