TaCr3(AgS4)2

Alexandria ALEX

Alex-ID: agm005249456 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

TaCr3(AgS4)2

Alex-ID

agm005249456

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

621.86

Å³

Cell a

6.4817

Cell b

7.6286

Cell c

12.7852

α angle

98.75

β angle

95.57

γ angle

89.52

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TaCr3(AgS4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.2251

eV/atom

Formation energy

-0.8182

eV/atom

Corrected total energy

-181.7984

Raw total energy

-171.1830

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0072

DOS at Fermi level

9.5127

Total magnetisation

18.0015

μB

Additional Information

Prototype ID

AB2C3D8_179_spg1

Decomposition

CrS2 TaAg3S4 Ta4CrS8 Ag

Computed at

2023-05-12 11:57:21.961198

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: agm005249456).

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 agm005249456
data_agm005249456
_cell_length_a     6.48174
_cell_length_b     7.62857
_cell_length_c     12.78521
_cell_angle_alpha  98.75063
_cell_angle_beta   95.56813
_cell_angle_gamma  89.52475
_cell_volume       621.86232
_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 0.15188 0.71042 0.29283 1.00000
  Ta2 Ta 0.78733 0.09988 0.99669 1.00000
  Cr1 Cr 0.83648 0.28886 0.70913 1.00000
  Cr2 Cr 0.24859 0.88647 0.99488 1.00000
  Cr3 Cr 0.67288 0.44318 0.28637 1.00000
  Cr4 Cr 0.35083 0.54808 0.71621 1.00000
  Cr5 Cr 0.62483 0.94385 0.28721 1.00000
  Cr6 Cr 0.36987 0.05582 0.71167 1.00000
  Ag1 Ag 0.87119 0.78525 0.68693 1.00000
  Ag2 Ag 0.10601 0.24415 0.30568 1.00000
  Ag3 Ag 0.73823 0.62627 0.99867 1.00000
  Ag4 Ag 0.25464 0.37052 0.00009 1.00000
  S1 S 0.86406 0.32349 0.88500 1.00000
  S2 S 0.12554 0.67687 0.11133 1.00000
  S3 S 0.91661 0.85241 0.89200 1.00000
  S4 S 0.10273 0.13326 0.10426 1.00000
  S5 S 0.76224 0.20885 0.36222 1.00000
  S6 S 0.23636 0.78549 0.64487 1.00000
  S7 S 0.82403 0.72020 0.35785 1.00000
  S8 S 0.16843 0.28645 0.65898 1.00000
  S9 S 0.66543 0.04520 0.63236 1.00000
  S10 S 0.30899 0.97336 0.36310 1.00000
  S11 S 0.65666 0.50807 0.64843 1.00000
  S12 S 0.35621 0.49204 0.35649 1.00000
  S13 S 0.58150 0.92665 0.10373 1.00000
  S14 S 0.41522 0.07467 0.89234 1.00000
  S15 S 0.63590 0.37422 0.10995 1.00000
  S16 S 0.36732 0.61605 0.89073 1.00000

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