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Ga2AgSe

Alexandria ALEX

Alex-ID: agm002831291 · Space group: I-42d (#122)

Basic Information

Formula
Ga2AgSe
Alex-ID
agm002831291
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
213.49
ų
Cell a
6.3085
Å
Cell b
6.3085
Å
Cell c
6.9769
Å
α angle
63.12
°
β angle
63.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2AgSe
Ga
4.00 · 50.0%
Se
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2796
eV/atom
Formation energy
-0.0442
eV/atom
Corrected total energy
-25.1548
eV
Raw total energy
-25.1548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0999
eV
DOS at Fermi level
4.5179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

GaAg3 Ga4Ag3 GaSe

Computed at

2017-01-23 14:59:43

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: agm002831291).

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 agm002831291
data_agm002831291
_cell_length_a     6.30854
_cell_length_b     6.30854
_cell_length_c     6.97687
_cell_angle_alpha  63.12126
_cell_angle_beta   63.12126
_cell_angle_gamma  90.00000
_cell_volume       213.49450
_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 0.62956 0.12500 0.25000 1.00000
  Ga2 Ga 0.12044 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.37044 0.75000 1.00000
  Ga4 Ga 0.87500 0.87956 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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