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CsRbHBrO

Alexandria ALEX

Alex-ID: agm006907897 · Space group: P1 (#1)

Basic Information

Formula
CsRbHBrO
Alex-ID
agm006907897
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.34
ų
Cell a
4.3678
Å
Cell b
5.1454
Å
Cell c
8.2846
Å
α angle
91.23
°
β angle
89.98
°
γ angle
113.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbHBrO
Cs
1.00 · 20.0%
Rb
1.00 · 20.0%
H
1.00 · 20.0%
Br
1.00 · 20.0%
O
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-1.6018
eV/atom
Corrected total energy
-19.7039
eV
Raw total energy
-19.0016
eV

Electronic Structure

Indirect band gap
2.9048
eV
Direct band gap
2.9645
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1040
μB

Additional Information

Prototype ID

ABCDE_7_spg8

Decomposition

RbHO CsBr

Computed at

2024-04-13 18:37:07

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: agm006907897).

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 agm006907897
data_agm006907897
_cell_length_a     4.36778
_cell_length_b     5.14538
_cell_length_c     8.28459
_cell_angle_alpha  91.23024
_cell_angle_beta   89.97799
_cell_angle_gamma  113.77336
_cell_volume       170.34229
_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 0.68368 0.30431 0.73708 1.00000
  Rb1 Rb 0.69042 0.31949 0.25861 1.00000
  H1 H 0.32745 0.61817 0.48655 1.00000
  Br1 Br 0.99556 0.90757 0.01430 1.00000
  O1 O 0.23505 0.41141 0.49039 1.00000
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