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Cr4Os3

Alexandria ALEX

Alex-ID: agm005486360 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Os3
Alex-ID
agm005486360
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
89.70
ų
Cell a
11.0572
Å
Cell b
11.0572
Å
Cell c
11.0572
Å
α angle
165.07
°
β angle
165.07
°
γ angle
21.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Os3
Cr
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1371
eV/atom
Formation energy
0.1257
eV/atom
Corrected total energy
-71.3031
eV
Raw total energy
-71.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.5946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

CrOs3 Cr

Computed at

2023-03-17 23:19:09.209745

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: agm005486360).

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 agm005486360
data_agm005486360
_cell_length_a     11.05721
_cell_length_b     11.05721
_cell_length_c     11.05721
_cell_angle_alpha  165.07180
_cell_angle_beta   165.07180
_cell_angle_gamma  21.17225
_cell_volume       89.70014
_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
  Cr1 Cr 0.86813 0.86813 0.00000 1.00000
  Cr2 Cr 0.57525 0.57525 0.00000 1.00000
  Cr3 Cr 0.42475 0.42475 0.00000 1.00000
  Cr4 Cr 0.13187 0.13187 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.70715 0.70715 0.00000 1.00000
  Os3 Os 0.29285 0.29285 0.00000 1.00000
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