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Mo2OsRh2

Alexandria ALEX

Alex-ID: agm005864321 · Space group: C2/m (#12)

Basic Information

Formula
Mo2OsRh2
Alex-ID
agm005864321
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.12
ų
Cell a
3.9052
Å
Cell b
4.7422
Å
Cell c
4.8103
Å
α angle
81.16
°
β angle
65.99
°
γ angle
65.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo2OsRh2
Mo
2.00 · 40.0%
Os
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1169
eV/atom
Formation energy
-0.0486
eV/atom
Corrected total energy
-47.8379
eV
Raw total energy
-47.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
4.9910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_194_spg12

Decomposition

MoRh2 MoOs3 MoRh

Computed at

2023-08-03 23:03:58.635104

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: agm005864321).

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 agm005864321
data_agm005864321
_cell_length_a     3.90515
_cell_length_b     4.74219
_cell_length_c     4.81026
_cell_angle_alpha  81.15905
_cell_angle_beta   65.99442
_cell_angle_gamma  65.64540
_cell_volume       74.12380
_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 0.79442 0.11126 0.79802 1.00000
  Mo2 Mo 0.20558 0.88874 0.20198 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Rh1 Rh 0.39980 0.29979 0.40177 1.00000
  Rh2 Rh 0.60020 0.70021 0.59823 1.00000
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