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CsHO

Alexandria ALEX

Alex-ID: agm002154129 · Space group: Pnma (#62)

Basic Information

Formula
CsHO
Alex-ID
agm002154129
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
305.21
ų
Cell a
4.3284
Å
Cell b
7.4847
Å
Cell c
9.4210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHO
Cs
4.00 · 33.3%
H
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-1.5308
eV/atom
Corrected total energy
-54.5876
eV
Raw total energy
-51.7784
eV

Electronic Structure

Indirect band gap
2.6012
eV
Direct band gap
2.6012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_103_spg62

Decomposition

CsHO

Computed at

2018-06-13 11:56:29

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: agm002154129).

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 agm002154129
data_agm002154129
_cell_length_a     4.32844
_cell_length_b     7.48471
_cell_length_c     9.42097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.21206
_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
  Cs1 Cs 0.25000 0.07329 0.17418 1.00000
  Cs2 Cs 0.75000 0.42671 0.67418 1.00000
  Cs3 Cs 0.25000 0.57329 0.32582 1.00000
  Cs4 Cs 0.75000 0.92671 0.82582 1.00000
  H1 H 0.75000 0.17765 0.40563 1.00000
  H2 H 0.25000 0.32235 0.90563 1.00000
  H3 H 0.75000 0.67765 0.09437 1.00000
  H4 H 0.25000 0.82235 0.59437 1.00000
  O1 O 0.25000 0.70550 0.63991 1.00000
  O2 O 0.75000 0.79450 0.13991 1.00000
  O3 O 0.25000 0.20550 0.86009 1.00000
  O4 O 0.75000 0.29450 0.36009 1.00000
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