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Cr4Os3Rh

Alexandria ALEX

Alex-ID: agm017253788 · Space group: Pmmm (#47)

Basic Information

Formula
Cr4Os3Rh
Alex-ID
agm017253788
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
105.01
ų
Cell a
3.6717
Å
Cell b
3.7899
Å
Cell c
7.5461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Os3Rh
Cr
4.00 · 50.0%
Os
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0712
eV/atom
Corrected total energy
-78.9646
eV
Raw total energy
-78.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2808
Total magnetisation
0.0078
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

CrOs3 Cr CrRh2

Computed at

2024-10-22 05:32:28.956167

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: agm017253788).

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 agm017253788
data_agm017253788
_cell_length_a     3.67168
_cell_length_b     3.78992
_cell_length_c     7.54607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.00638
_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 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.74669 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.00000 0.50000 0.25331 1.00000
  Os1 Os 0.50000 0.00000 0.25005 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.74995 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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