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CaOs2Br

Alexandria ALEX

Alex-ID: agm002811197 · Space group: I-42d (#122)

Basic Information

Formula
CaOs2Br
Alex-ID
agm002811197
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
164.76
ų
Cell a
8.0865
Å
Cell b
8.0865
Å
Cell c
6.2485
Å
α angle
49.68
°
β angle
49.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaOs2Br
Ca
2.00 · 25.0%
Os
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.9195
eV/atom
Formation energy
1.1532
eV/atom
Corrected total energy
-43.0433
eV
Raw total energy
-43.0433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ca Os CaBr2

Computed at

2016-12-29 07:55:56

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: agm002811197).

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 agm002811197
data_agm002811197
_cell_length_a     8.08649
_cell_length_b     8.08649
_cell_length_c     6.24854
_cell_angle_alpha  49.67894
_cell_angle_beta   49.67894
_cell_angle_gamma  90.00000
_cell_volume       164.76305
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.67613 0.12500 0.25000 1.00000
  Os2 Os 0.07387 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.32387 0.75000 1.00000
  Os4 Os 0.87500 0.92613 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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