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MoOsRh

Alexandria ALEX

Alex-ID: agm005656090 · Space group: Cmcm (#63)

Basic Information

Formula
MoOsRh
Alex-ID
agm005656090
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.96
ų
Cell a
2.7639
Å
Cell b
4.4010
Å
Cell c
7.3622
Å
α angle
90.00
°
β angle
100.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoOsRh
Mo
2.00 · 33.3%
Os
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.1301
eV/atom
Corrected total energy
-59.6055
eV
Raw total energy
-59.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

MoRh2 MoOs3 MoRh

Computed at

2023-06-17 20:45:30.282936

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: agm005656090).

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 agm005656090
data_agm005656090
_cell_length_a     2.76386
_cell_length_b     4.40098
_cell_length_c     7.36219
_cell_angle_alpha  90.00000
_cell_angle_beta   100.81895
_cell_angle_gamma  90.00000
_cell_volume       87.95967
_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
  Mo1 Mo 0.88895 0.75000 0.77790 1.00000
  Mo2 Mo 0.11105 0.25000 0.22210 1.00000
  Os1 Os 0.77785 0.25000 0.55570 1.00000
  Os2 Os 0.22215 0.75000 0.44430 1.00000
  Rh1 Rh 0.44259 0.25000 0.88517 1.00000
  Rh2 Rh 0.55741 0.75000 0.11483 1.00000
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