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MoOs2

Alexandria ALEX

Alex-ID: agm005459549 · Space group: I4_1/amd (#141)

Basic Information

Formula
MoOs2
Alex-ID
agm005459549
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
92.55
ų
Cell a
12.3147
Å
Cell b
12.3147
Å
Cell c
12.3147
Å
α angle
167.14
°
β angle
167.14
°
γ angle
18.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoOs2
Mo
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4053
eV/atom
Formation energy
0.3623
eV/atom
Corrected total energy
-64.4077
eV
Raw total energy
-64.4077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Mo2Os MoOs3

Computed at

2023-03-21 15:28:15.450862

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: agm005459549).

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 agm005459549
data_agm005459549
_cell_length_a     12.31474
_cell_length_b     12.31474
_cell_length_c     12.31474
_cell_angle_alpha  167.13710
_cell_angle_beta   167.13710
_cell_angle_gamma  18.22950
_cell_volume       92.54752
_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 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.57944 0.57944 0.00000 1.00000
  Os2 Os 0.17056 0.67056 0.50000 1.00000
  Os3 Os 0.42056 0.42056 0.00000 1.00000
  Os4 Os 0.32944 0.82944 0.50000 1.00000
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