Navigation

HEAS Data Platform · Materials Science Database

CsHoSeBr2O3

Alexandria ALEX

Alex-ID: agm010869909 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsHoSeBr2O3
Alex-ID
agm010869909
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
447.08
ų
Cell a
6.7286
Å
Cell b
7.0286
Å
Cell c
9.7246
Å
α angle
95.44
°
β angle
102.38
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHoSeBr2O3
Cs
2.00 · 12.5%
Ho
2.00 · 12.5%
Se
2.00 · 12.5%
Br
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.1670
eV/atom
Corrected total energy
-88.9642
eV
Raw total energy
-84.7505
eV

Electronic Structure

Indirect band gap
3.9400
eV
Direct band gap
3.9574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD2E3_12_spg2

Decomposition

CsHoSeBr2O3

Computed at

2024-10-25 13:56:41.512406

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: agm010869909).

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 agm010869909
data_agm010869909
_cell_length_a     6.72863
_cell_length_b     7.02857
_cell_length_c     9.72460
_cell_angle_alpha  95.44264
_cell_angle_beta   102.38079
_cell_angle_gamma  90.01902
_cell_volume       447.08051
_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 0.74867 0.72356 0.60926 1.00000
  Cs2 Cs 0.25133 0.27644 0.39074 1.00000
  Ho1 Ho 0.63829 0.25253 0.01343 1.00000
  Ho2 Ho 0.36171 0.74747 0.98657 1.00000
  Se1 Se 0.86017 0.76021 0.07730 1.00000
  Se2 Se 0.13983 0.23979 0.92270 1.00000
  Br1 Br 0.72706 0.30242 0.31176 1.00000
  Br2 Br 0.27294 0.69758 0.68824 1.00000
  Br3 Br 0.37194 0.78039 0.27917 1.00000
  Br4 Br 0.62806 0.21961 0.72083 1.00000
  O1 O 0.67800 0.57642 0.01620 1.00000
  O2 O 0.32200 0.42358 0.98380 1.00000
  O3 O 0.67789 0.92953 0.01894 1.00000
  O4 O 0.32211 0.07047 0.98106 1.00000
  O5 O 0.99050 0.25367 0.04391 1.00000
  O6 O 0.00950 0.74633 0.95609 1.00000
Get direct link