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TaCr3(CuS4)2

Alexandria ALEX

Alex-ID: agm005237587 · Space group: P2/m (#10)

Basic Information

Formula
TaCr3(CuS4)2
Alex-ID
agm005237587
Elements
4
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
241.38
ų
Cell a
6.9680
Å
Cell b
5.8611
Å
Cell c
5.9274
Å
α angle
85.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCr3(CuS4)2
Ta
1.00 · 7.1%
Cr
3.00 · 21.4%
Cu
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.9866
eV/atom
Corrected total energy
-95.8743
eV
Raw total energy
-90.5666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.5311
Total magnetisation
8.9060
μB

Additional Information

Prototype ID

AB2C3D8_13_spg10

Decomposition

TaCu3S4 Cr2CuS4 Ta4CrS8

Computed at

2023-05-06 21:09:13.922993

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: agm005237587).

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 agm005237587
data_agm005237587
_cell_length_a     6.96804
_cell_length_b     5.86114
_cell_length_c     5.92744
_cell_angle_alpha  85.63273
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.37751
_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 0.50000 0.00000 1.00000
  Cr1 Cr 0.75007 0.50000 0.50000 1.00000
  Cr2 Cr 0.24993 0.50000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.27871 0.68172 1.00000
  S2 S 0.50000 0.26159 0.67503 1.00000
  S3 S 0.75463 0.25604 0.18485 1.00000
  S4 S 0.24537 0.25604 0.18485 1.00000
  S5 S 0.75463 0.74396 0.81515 1.00000
  S6 S 0.24537 0.74396 0.81515 1.00000
  S7 S 0.50000 0.73841 0.32497 1.00000
  S8 S 0.00000 0.72129 0.31828 1.00000
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