Navigation

HEAS Data Platform · Materials Science Database

Ta4C2S5

Alexandria ALEX

Alex-ID: agm003360071 · Space group: Immm (#71)

Basic Information

Formula
Ta4C2S5
Alex-ID
agm003360071
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
169.74
ų
Cell a
3.3051
Å
Cell b
6.8444
Å
Cell c
8.4111
Å
α angle
114.01
°
β angle
101.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4C2S5
Ta
4.00 · 36.4%
C
2.00 · 18.2%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4021
eV/atom
Formation energy
-0.8279
eV/atom
Corrected total energy
-95.6028
eV
Raw total energy
-92.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
3.3239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Ta27S50 Ta2CS2 C

Computed at

2022-02-05 00:50:14.131265

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: agm003360071).

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 agm003360071
data_agm003360071
_cell_length_a     3.30513
_cell_length_b     6.84439
_cell_length_c     8.41106
_cell_angle_alpha  114.00829
_cell_angle_beta   101.33090
_cell_angle_gamma  90.00000
_cell_volume       169.74246
_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 0.00000 0.29485 0.00000 1.00000
  Ta2 Ta 0.69403 0.69403 0.38806 1.00000
  Ta3 Ta 1.00000 0.70515 1.00000 1.00000
  Ta4 Ta 0.30597 0.30597 0.61194 1.00000
  C1 C 0.45148 0.45148 0.90295 1.00000
  C2 C 0.54852 0.54852 0.09705 1.00000
  S1 S 0.83203 0.06236 0.66406 1.00000
  S2 S 0.83203 0.60169 0.66406 1.00000
  S3 S 0.16797 0.39831 0.33594 1.00000
  S4 S 0.16797 0.93764 0.33594 1.00000
  S5 S 0.50000 0.00000 0.00000 1.00000
Get direct link