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Cr3Os4

Alexandria ALEX

Alex-ID: agm005486365 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr3Os4
Alex-ID
agm005486365
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.94
ų
Cell a
12.4208
Å
Cell b
12.4208
Å
Cell c
12.4208
Å
α angle
167.28
°
β angle
167.28
°
γ angle
18.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Os4
Cr
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
0.1683
eV/atom
Corrected total energy
-72.6112
eV
Raw total energy
-72.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
8.1648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

CrOs3 Cr

Computed at

2023-03-19 11:52:43.180466

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: agm005486365).

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 agm005486365
data_agm005486365
_cell_length_a     12.42082
_cell_length_b     12.42082
_cell_length_c     12.42082
_cell_angle_alpha  167.27713
_cell_angle_beta   167.27713
_cell_angle_gamma  18.03022
_cell_volume       92.93785
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.72201 0.72201 0.00000 1.00000
  Cr3 Cr 0.27799 0.27799 0.00000 1.00000
  Os1 Os 0.84758 0.84758 0.00000 1.00000
  Os2 Os 0.57238 0.57238 0.00000 1.00000
  Os3 Os 0.42762 0.42762 0.00000 1.00000
  Os4 Os 0.15242 0.15242 0.00000 1.00000
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