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Os4Rh3

Alexandria ALEX

Alex-ID: agm005485642 · Space group: I4/mmm (#139)

Basic Information

Formula
Os4Rh3
Alex-ID
agm005485642
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.70
ų
Cell a
9.8084
Å
Cell b
9.8084
Å
Cell c
9.8084
Å
α angle
160.73
°
β angle
160.73
°
γ angle
27.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os4Rh3
Os
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.5003
eV/atom
Formation energy
0.4996
eV/atom
Corrected total energy
-63.4764
eV
Raw total energy
-63.4764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
10.1174
Total magnetisation
1.4855
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

OsRh8 Os

Computed at

2023-03-18 01:27:05.495305

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: agm005485642).

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 agm005485642
data_agm005485642
_cell_length_a     9.80836
_cell_length_b     9.80836
_cell_length_c     9.80836
_cell_angle_alpha  160.73243
_cell_angle_beta   160.73243
_cell_angle_gamma  27.38003
_cell_volume       102.70324
_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
  Os1 Os 0.14152 0.14152 0.00000 1.00000
  Os2 Os 0.42851 0.42851 0.00000 1.00000
  Os3 Os 0.57149 0.57149 0.00000 1.00000
  Os4 Os 0.85848 0.85848 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.28473 0.28473 0.00000 1.00000
  Rh3 Rh 0.71527 0.71527 0.00000 1.00000
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