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CsOs

Alexandria ALEX

Alex-ID: agm004445871 · Space group: Cmcm (#63)

Basic Information

Formula
CsOs
Alex-ID
agm004445871
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
666.97
ų
Cell a
9.2168
Å
Cell b
6.8917
Å
Cell c
10.5004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsOs
Cs
8.00 · 50.0%
Os
8.00 · 50.0%

Energy & Stability

Energy above hull
1.3099
eV/atom
Formation energy
1.3099
eV/atom
Corrected total energy
-75.7310
eV
Raw total energy
-75.7310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
23.7532
Total magnetisation
0.1631
μB

Additional Information

Prototype ID

AB_2723_spg63

Decomposition

Os Cs

Computed at

2022-05-30 02:31:28.382851

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: agm004445871).

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 agm004445871
data_agm004445871
_cell_length_a     9.21678
_cell_length_b     6.89165
_cell_length_c     10.50040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       666.97304
_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 0.40500 0.25000 0.22083 1.00000
  Cs2 Cs 0.90500 0.25000 0.27917 1.00000
  Cs3 Cs 0.59500 0.75000 0.77917 1.00000
  Cs4 Cs 0.09500 0.75000 0.72083 1.00000
  Cs5 Cs 0.90071 0.25000 0.72330 1.00000
  Cs6 Cs 0.40071 0.25000 0.77670 1.00000
  Cs7 Cs 0.09929 0.75000 0.27670 1.00000
  Cs8 Cs 0.59929 0.75000 0.22330 1.00000
  Os1 Os 0.11027 0.41882 0.99962 1.00000
  Os2 Os 0.61027 0.08118 0.50038 1.00000
  Os3 Os 0.88973 0.91882 0.00038 1.00000
  Os4 Os 0.38973 0.58118 0.49962 1.00000
  Os5 Os 0.88973 0.58118 0.00038 1.00000
  Os6 Os 0.38973 0.91882 0.49962 1.00000
  Os7 Os 0.11027 0.08118 0.99962 1.00000
  Os8 Os 0.61027 0.41882 0.50038 1.00000
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