TaCr3(CuS4)2

Alexandria ALEX

Alex-ID: agm005267397 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

TaCr3(CuS4)2

Alex-ID

agm005267397

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

505.42

Å³

Cell a

3.4788

Cell b

11.0129

Cell c

13.1921

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TaCr3(CuS4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1663

eV/atom

Formation energy

-0.9206

eV/atom

Corrected total energy

-189.9000

Raw total energy

-179.2847

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0449

DOS at Fermi level

5.6461

Total magnetisation

17.5033

μB

Additional Information

Prototype ID

AB2C3D8_238_spg31

Decomposition

TaCu3S4 Cr2CuS4 Ta4CrS8

Computed at

2023-05-12 12:43:18.755197

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: agm005267397).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005267397
data_agm005267397
_cell_length_a     3.47881
_cell_length_b     11.01292
_cell_length_c     13.19215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       505.41521
_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 0.69298 0.91029 1.00000
  Ta2 Ta 0.00000 0.30702 0.41029 1.00000
  Cr1 Cr 0.00000 0.80167 0.12519 1.00000
  Cr2 Cr 0.50000 0.19833 0.62519 1.00000
  Cr3 Cr 0.50000 0.70084 0.41425 1.00000
  Cr4 Cr 0.00000 0.84080 0.61406 1.00000
  Cr5 Cr 0.00000 0.29916 0.91425 1.00000
  Cr6 Cr 0.50000 0.15920 0.11406 1.00000
  Cu1 Cu 0.50000 0.48575 0.51960 1.00000
  Cu2 Cu 0.00000 0.98171 0.27542 1.00000
  Cu3 Cu 0.00000 0.51425 0.01960 1.00000
  Cu4 Cu 0.50000 0.01829 0.77542 1.00000
  S1 S 0.00000 0.77158 0.30942 1.00000
  S2 S 0.50000 0.80984 0.74433 1.00000
  S3 S 0.50000 0.22842 0.80942 1.00000
  S4 S 0.00000 0.19016 0.24433 1.00000
  S5 S 0.50000 0.64716 0.09437 1.00000
  S6 S 0.00000 0.84421 0.94958 1.00000
  S7 S 0.00000 0.35284 0.59437 1.00000
  S8 S 0.50000 0.15579 0.44958 1.00000
  S9 S 0.00000 0.64233 0.53775 1.00000
  S10 S 0.50000 0.88057 0.50133 1.00000
  S11 S 0.50000 0.35767 0.03775 1.00000
  S12 S 0.00000 0.11943 0.00133 1.00000
  S13 S 0.00000 0.54705 0.84929 1.00000
  S14 S 0.50000 0.94469 0.15512 1.00000
  S15 S 0.50000 0.45295 0.34929 1.00000
  S16 S 0.00000 0.05531 0.65512 1.00000

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