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GaAgSe3

Alexandria ALEX

Alex-ID: agm003724596 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
GaAgSe3
Alex-ID
agm003724596
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
475.59
ų
Cell a
6.9883
Å
Cell b
8.3776
Å
Cell c
8.3776
Å
α angle
98.53
°
β angle
82.64
°
γ angle
82.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAgSe3
Ga
4.00 · 20.0%
Ag
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.2316
eV/atom
Corrected total energy
-70.0421
eV
Raw total energy
-70.0421
eV

Electronic Structure

Indirect band gap
0.2666
eV
Direct band gap
0.4261
eV
DOS at Fermi level
0.2084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5763_spg15

Decomposition

GaAgSe2 Se

Computed at

2022-04-15 21:48:20.070854

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: agm003724596).

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 agm003724596
data_agm003724596
_cell_length_a     6.98830
_cell_length_b     8.37760
_cell_length_c     8.37760
_cell_angle_alpha  98.53197
_cell_angle_beta   82.63688
_cell_angle_gamma  82.63688
_cell_volume       475.59375
_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 0.25000 0.66878 0.33122 1.00000
  Ga2 Ga 0.25000 0.00139 0.99861 1.00000
  Ga3 Ga 0.75000 0.33122 0.66878 1.00000
  Ga4 Ga 0.75000 0.99861 0.00139 1.00000
  Ag1 Ag 0.79857 0.50867 0.20855 1.00000
  Ag2 Ag 0.29857 0.20855 0.50867 1.00000
  Ag3 Ag 0.70143 0.79145 0.49133 1.00000
  Ag4 Ag 0.20143 0.49133 0.79145 1.00000
  Se1 Se 0.46671 0.22912 0.00739 1.00000
  Se2 Se 0.96671 0.00739 0.22912 1.00000
  Se3 Se 0.03329 0.99261 0.77088 1.00000
  Se4 Se 0.53329 0.77088 0.99261 1.00000
  Se5 Se 0.96982 0.30301 0.40960 1.00000
  Se6 Se 0.46982 0.40960 0.30301 1.00000
  Se7 Se 0.53018 0.59040 0.69699 1.00000
  Se8 Se 0.03018 0.69699 0.59040 1.00000
  Se9 Se 0.05697 0.68135 0.10364 1.00000
  Se10 Se 0.55697 0.10364 0.68135 1.00000
  Se11 Se 0.44303 0.89636 0.31865 1.00000
  Se12 Se 0.94303 0.31865 0.89636 1.00000
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