Navigation

HEAS Data Platform · Materials Science Database

H5Se2O

Alexandria ALEX

Alex-ID: agm005979804 · Space group: P1 (#1)

Basic Information

Formula
H5Se2O
Alex-ID
agm005979804
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.54
ų
Cell a
5.2569
Å
Cell b
5.7508
Å
Cell c
6.2707
Å
α angle
91.25
°
β angle
115.18
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H5Se2O
H
5.00 · 62.5%
Se
2.00 · 25.0%
O
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1014
eV/atom
Formation energy
-0.4678
eV/atom
Corrected total energy
-31.8806
eV
Raw total energy
-31.1783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3420
eV
DOS at Fermi level
0.9915
Total magnetisation
0.5181
μB

Additional Information

Prototype ID

AB2C5_906_spg1

Decomposition

H2Se Se H2O

Computed at

2023-07-11 12:13:56.294106

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: agm005979804).

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 agm005979804
data_agm005979804
_cell_length_a     5.25689
_cell_length_b     5.75080
_cell_length_c     6.27066
_cell_angle_alpha  91.25232
_cell_angle_beta   115.18127
_cell_angle_gamma  120.61679
_cell_volume       140.54257
_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
  H1 H 0.20435 0.88649 0.23075 1.00000
  H2 H 0.31958 0.34956 0.85423 1.00000
  H3 H 0.83106 0.85404 0.03703 1.00000
  H4 H 0.69583 0.76404 0.50505 1.00000
  H5 H 0.20097 0.18220 0.22975 1.00000
  Se1 Se 0.31654 0.59039 0.37358 1.00000
  Se2 Se 0.32229 0.60833 0.86626 1.00000
  O1 O 0.10938 0.98795 0.12635 1.00000
Get direct link