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TaGaS3

Alexandria ALEX

Alex-ID: agm005776883 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
TaGaS3
Alex-ID
agm005776883
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
454.08
ų
Cell a
3.4753
Å
Cell b
12.5438
Å
Cell c
10.4162
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaGaS3
Ta
4.00 · 20.0%
Ga
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-1.2353
eV/atom
Corrected total energy
-133.7641
eV
Raw total energy
-125.8026
eV

Electronic Structure

Indirect band gap
0.1407
eV
Direct band gap
0.2303
eV
DOS at Fermi level
1.9411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_180_spg62

Decomposition

GaS Ta27S50 Ga2S3

Computed at

2023-07-05 22:43:31.413844

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: agm005776883).

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 agm005776883
data_agm005776883
_cell_length_a     3.47530
_cell_length_b     12.54378
_cell_length_c     10.41624
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       454.08010
_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 0.75000 0.41863 0.56671 1.00000
  Ta2 Ta 0.25000 0.91863 0.93329 1.00000
  Ta3 Ta 0.25000 0.58137 0.43329 1.00000
  Ta4 Ta 0.75000 0.08137 0.06671 1.00000
  Ga1 Ga 0.25000 0.22434 0.71525 1.00000
  Ga2 Ga 0.75000 0.72435 0.78475 1.00000
  Ga3 Ga 0.75000 0.77565 0.28475 1.00000
  Ga4 Ga 0.25000 0.27565 0.21525 1.00000
  S1 S 0.25000 0.38701 0.39933 1.00000
  S2 S 0.75000 0.88701 0.10067 1.00000
  S3 S 0.75000 0.61299 0.60067 1.00000
  S4 S 0.25000 0.11299 0.89933 1.00000
  S5 S 0.75000 0.20371 0.57683 1.00000
  S6 S 0.25000 0.70371 0.92317 1.00000
  S7 S 0.25000 0.79629 0.42317 1.00000
  S8 S 0.75000 0.29629 0.07683 1.00000
  S9 S 0.25000 0.40528 0.74462 1.00000
  S10 S 0.75000 0.90528 0.75538 1.00000
  S11 S 0.75000 0.59472 0.25538 1.00000
  S12 S 0.25000 0.09472 0.24462 1.00000
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