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GaHSeO4

Alexandria ALEX

Alex-ID: agm005222579 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
GaHSeO4
Alex-ID
agm005222579
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
333.20
ų
Cell a
4.5282
Å
Cell b
6.1593
Å
Cell c
11.9466
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHSeO4
Ga
4.00 · 14.3%
H
4.00 · 14.3%
Se
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6308
eV/atom
Corrected total energy
-164.0230
eV
Raw total energy
-152.7863
eV

Electronic Structure

Indirect band gap
3.9520
eV
Direct band gap
4.0038
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1008_spg62

Decomposition

GaHSeO4

Computed at

2023-05-11 08:05:58.579190

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: agm005222579).

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 agm005222579
data_agm005222579
_cell_length_a     4.52822
_cell_length_b     6.15934
_cell_length_c     11.94659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.20031
_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 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.39885 0.75000 0.92657 1.00000
  H2 H 0.10115 0.75000 0.42657 1.00000
  H3 H 0.60115 0.25000 0.07343 1.00000
  H4 H 0.89885 0.25000 0.57343 1.00000
  Se1 Se 0.47644 0.75000 0.17084 1.00000
  Se2 Se 0.02356 0.75000 0.67084 1.00000
  Se3 Se 0.52356 0.25000 0.82916 1.00000
  Se4 Se 0.97644 0.25000 0.32916 1.00000
  O1 O 0.73614 0.75000 0.05452 1.00000
  O2 O 0.76386 0.75000 0.55452 1.00000
  O3 O 0.26386 0.25000 0.94548 1.00000
  O4 O 0.23614 0.25000 0.44548 1.00000
  O5 O 0.18186 0.75000 0.92213 1.00000
  O6 O 0.31814 0.75000 0.42213 1.00000
  O7 O 0.81814 0.25000 0.07787 1.00000
  O8 O 0.68186 0.25000 0.57787 1.00000
  O9 O 0.26896 0.52848 0.13392 1.00000
  O10 O 0.23104 0.97152 0.63392 1.00000
  O11 O 0.73104 0.02848 0.86608 1.00000
  O12 O 0.76896 0.47152 0.36608 1.00000
  O13 O 0.73104 0.47152 0.86608 1.00000
  O14 O 0.76896 0.02848 0.36608 1.00000
  O15 O 0.26896 0.97152 0.13392 1.00000
  O16 O 0.23104 0.52848 0.63392 1.00000
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