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AcGa2SeO8

Alexandria ALEX

Alex-ID: agm004900548 · Space group: P-1 (#2)

Basic Information

Formula
AcGa2SeO8
Alex-ID
agm004900548
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
151.47
ų
Cell a
4.4693
Å
Cell b
4.6402
Å
Cell c
7.3589
Å
α angle
83.01
°
β angle
90.35
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa2SeO8
Ac
1.00 · 8.3%
Ga
2.00 · 16.7%
Se
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2540
eV/atom
Formation energy
-1.9513
eV/atom
Corrected total energy
-76.7394
eV
Raw total energy
-71.1211
eV

Electronic Structure

Indirect band gap
0.5059
eV
Direct band gap
0.6958
eV
DOS at Fermi level
-0.1557
Total magnetisation
0.9812
μB

Additional Information

Prototype ID

ABC2D8_353_spg2

Decomposition

AcSeO7 AcGaSeO6 Ga2O3

Computed at

2023-01-03 01:35:25.287893

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: agm004900548).

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 agm004900548
data_agm004900548
_cell_length_a     4.46927
_cell_length_b     4.64022
_cell_length_c     7.35891
_cell_angle_alpha  83.01025
_cell_angle_beta   90.34838
_cell_angle_gamma  89.50775
_cell_volume       151.46809
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.52340 0.52612 0.81246 1.00000
  Ga2 Ga 0.47660 0.47388 0.18754 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18140 0.77982 0.20170 1.00000
  O2 O 0.70342 0.71572 0.00537 1.00000
  O3 O 0.81684 0.16776 0.17710 1.00000
  O4 O 0.81860 0.22018 0.79830 1.00000
  O5 O 0.29658 0.28428 0.99463 1.00000
  O6 O 0.18316 0.83224 0.82290 1.00000
  O7 O 0.52437 0.69417 0.57045 1.00000
  O8 O 0.47563 0.30583 0.42955 1.00000
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