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AcGaSeO2

Alexandria ALEX

Alex-ID: agm005014411 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AcGaSeO2
Alex-ID
agm005014411
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
211.52
ų
Cell a
4.3470
Å
Cell b
6.7936
Å
Cell c
7.2338
Å
α angle
98.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaSeO2
Ac
2.00 · 20.0%
Ga
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-2.4842
eV/atom
Corrected total energy
-65.9312
eV
Raw total energy
-63.1220
eV

Electronic Structure

Indirect band gap
2.1947
eV
Direct band gap
2.3161
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1655_spg11

Decomposition

Ac2SeO2 Ga2Se3 AcGaO3

Computed at

2022-07-04 21:04:30.078841

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: agm005014411).

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 agm005014411
data_agm005014411
_cell_length_a     4.34696
_cell_length_b     6.79362
_cell_length_c     7.23380
_cell_angle_alpha  98.05246
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.51928
_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 0.75000 0.22914 0.64204 1.00000
  Ac2 Ac 0.25000 0.77086 0.35796 1.00000
  Ga1 Ga 0.25000 0.91634 0.85803 1.00000
  Ga2 Ga 0.75000 0.08366 0.14197 1.00000
  Se1 Se 0.75000 0.42865 0.25289 1.00000
  Se2 Se 0.25000 0.57135 0.74711 1.00000
  O1 O 0.75000 0.99654 0.88590 1.00000
  O2 O 0.25000 0.00346 0.11410 1.00000
  O3 O 0.25000 0.04941 0.64241 1.00000
  O4 O 0.75000 0.95059 0.35759 1.00000
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