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Ac4GaSe3

Alexandria ALEX

Alex-ID: agm047994067 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac4GaSe3
Alex-ID
agm047994067
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.38
ų
Cell a
7.8486
Å
Cell b
7.8486
Å
Cell c
7.8486
Å
α angle
132.04
°
β angle
132.04
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4GaSe3
Ac
4.00 · 50.0%
Ga
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5630
eV/atom
Corrected total energy
-42.4388
eV
Raw total energy
-42.4388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

Ac4GaSe3

Computed at

2025-02-02 02:10:05

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: agm047994067).

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 agm047994067
data_agm047994067
_cell_length_a     7.84865
_cell_length_b     7.84865
_cell_length_c     7.84865
_cell_angle_alpha  132.04312
_cell_angle_beta   132.04312
_cell_angle_gamma  70.16092
_cell_volume       261.38066
_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
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.50000 1.00000
  Ac3 Ac 0.24904 0.24904 0.00000 1.00000
  Ac4 Ac 0.75096 0.75096 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
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