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CoOsBr

Alexandria ALEX

Alex-ID: agm002056563 · Space group: P1 (#1)

Basic Information

Formula
CoOsBr
Alex-ID
agm002056563
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
121.95
ų
Cell a
3.7194
Å
Cell b
3.7185
Å
Cell c
8.9986
Å
α angle
99.63
°
β angle
96.16
°
γ angle
90.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoOsBr
Co
2.00 · 33.3%
Os
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4746
eV/atom
Formation energy
0.3305
eV/atom
Corrected total energy
-38.0698
eV
Raw total energy
-38.0698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.2340
Total magnetisation
1.4654
μB

Additional Information

Prototype ID

ABC_697_spg44

Decomposition

Co Os CoBr2

Computed at

2021-11-01 06:12:38

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: agm002056563).

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 agm002056563
data_agm002056563
_cell_length_a     3.71943
_cell_length_b     3.71849
_cell_length_c     8.99855
_cell_angle_alpha  99.62875
_cell_angle_beta   96.15865
_cell_angle_gamma  90.51358
_cell_volume       121.94834
_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
  Co1 Co 0.63447 0.74242 0.36257 1.00000
  Co2 Co 0.68300 0.30895 0.54198 1.00000
  Os1 Os 0.17910 0.81062 0.54171 1.00000
  Os2 Os 0.13731 0.24085 0.35544 1.00000
  Br1 Br 0.57806 0.28542 0.13549 1.00000
  Br2 Br 0.98046 0.63639 0.78313 1.00000
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