Ga19(Te3S2)2

Alexandria ALEX

Alex-ID: agm009094366 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ga19(Te3S2)2

Alex-ID

agm009094366

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

785.68

Å³

Cell a

9.7406

Cell b

9.7766

Cell c

11.5146

α angle

57.84

β angle

57.99

γ angle

76.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ga19(Te3S2)2

19.00 · 65.5%

6.00 · 20.7%

4.00 · 13.8%

Energy & Stability

Energy above hull

0.1838

eV/atom

Formation energy

-0.2404

eV/atom

Corrected total energy

-99.8885

Raw total energy

-97.2347

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.6018

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B6C19_75_spg1

Decomposition

GaTe Ga GaS

Computed at

2024-07-20 02:44:09.436272

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: agm009094366).

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 agm009094366
data_agm009094366
_cell_length_a     9.74065
_cell_length_b     9.77662
_cell_length_c     11.51456
_cell_angle_alpha  57.84245
_cell_angle_beta   57.98538
_cell_angle_gamma  76.19320
_cell_volume       785.68324
_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
  Ga1 Ga 0.01968 0.42008 0.91315 1.00000
  Ga2 Ga 0.92465 0.67398 0.08536 1.00000
  Ga3 Ga 0.60092 0.88682 0.10199 1.00000
  Ga4 Ga 0.51884 0.77812 0.98271 1.00000
  Ga5 Ga 0.66912 0.81535 0.56286 1.00000
  Ga6 Ga 0.33233 0.24027 0.35864 1.00000
  Ga7 Ga 0.99625 0.03579 0.01115 1.00000
  Ga8 Ga 0.22800 0.00418 0.67005 1.00000
  Ga9 Ga 0.09222 0.31676 0.60190 1.00000
  Ga10 Ga 0.90220 0.04534 0.39306 1.00000
  Ga11 Ga 0.40993 0.82694 0.79753 1.00000
  Ga12 Ga 0.77791 0.63030 0.43438 1.00000
  Ga13 Ga 0.65507 0.52711 0.33372 1.00000
  Ga14 Ga 0.93268 0.59036 0.57556 1.00000
  Ga15 Ga 0.15725 0.23255 0.26028 1.00000
  Ga16 Ga 0.57978 0.09029 0.37293 1.00000
  Ga17 Ga 0.56323 0.82668 0.36776 1.00000
  Ga18 Ga 0.91834 0.34349 0.46152 1.00000
  Ga19 Ga 0.15091 0.82726 0.36714 1.00000
  Te1 Te 0.34367 0.07893 0.07983 1.00000
  Te2 Te 0.37832 0.53979 0.31631 1.00000
  Te3 Te 0.19613 0.51597 0.97786 1.00000
  Te4 Te 0.79109 0.59526 0.84872 1.00000
  Te5 Te 0.63277 0.20047 0.53728 1.00000
  Te6 Te 0.24550 0.78528 0.57194 1.00000
  S1 S 0.86429 0.17669 0.15269 1.00000
  S2 S 0.02596 0.77640 0.18015 1.00000
  S3 S 0.91745 0.95788 0.89250 1.00000
  S4 S 0.17550 0.26166 0.79104 1.00000

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