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Co3Os4

Alexandria ALEX

Alex-ID: agm005487246 · Space group: I4/mmm (#139)

Basic Information

Formula
Co3Os4
Alex-ID
agm005487246
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
90.24
ų
Cell a
12.7540
Å
Cell b
12.7540
Å
Cell c
12.7540
Å
α angle
167.96
°
β angle
167.96
°
γ angle
17.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Os4
Co
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
0.1882
eV/atom
Corrected total energy
-64.9731
eV
Raw total energy
-64.9731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.9364
Total magnetisation
2.7622
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Os Co

Computed at

2023-03-18 01:19:23.366305

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: agm005487246).

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 agm005487246
data_agm005487246
_cell_length_a     12.75397
_cell_length_b     12.75397
_cell_length_c     12.75397
_cell_angle_alpha  167.96171
_cell_angle_beta   167.96171
_cell_angle_gamma  17.05633
_cell_volume       90.23883
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.71875 0.71875 0.00000 1.00000
  Co3 Co 0.28125 0.28125 0.00000 1.00000
  Os1 Os 0.85296 0.85296 0.00000 1.00000
  Os2 Os 0.57166 0.57166 0.00000 1.00000
  Os3 Os 0.42834 0.42834 0.00000 1.00000
  Os4 Os 0.14704 0.14704 0.00000 1.00000
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