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Ga2FeSe

Alexandria ALEX

Alex-ID: agm002829773 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ga2FeSe
Alex-ID
agm002829773
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
187.05
ų
Cell a
6.3547
Å
Cell b
6.3547
Å
Cell c
6.4534
Å
α angle
60.50
°
β angle
60.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2FeSe
Ga
4.00 · 50.0%
Se
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7012
eV/atom
Formation energy
0.3145
eV/atom
Corrected total energy
-33.5076
eV
Raw total energy
-33.5076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.3333
Total magnetisation
4.5780
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

GaFe3 Ga3Fe GaSe

Computed at

2017-01-22 09:31:46

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: agm002829773).

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 agm002829773
data_agm002829773
_cell_length_a     6.35468
_cell_length_b     6.35468
_cell_length_c     6.45340
_cell_angle_alpha  60.50474
_cell_angle_beta   60.50474
_cell_angle_gamma  90.00000
_cell_volume       187.04893
_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 0.60774 0.12500 0.25000 1.00000
  Ga2 Ga 0.14226 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.39226 0.75000 1.00000
  Ga4 Ga 0.87500 0.85774 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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