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CeMoOs

Alexandria ALEX

Alex-ID: agm005697772 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeMoOs
Alex-ID
agm005697772
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
115.22
ų
Cell a
5.0867
Å
Cell b
5.4690
Å
Cell c
5.4690
Å
α angle
65.30
°
β angle
62.29
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMoOs
Ce
2.00 · 33.3%
Mo
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.0940
eV/atom
Corrected total energy
-56.5536
eV
Raw total energy
-56.5536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
8.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ce4Os3 Ce2MoOs3 Mo

Computed at

2023-06-17 20:46:47.922944

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: agm005697772).

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 agm005697772
data_agm005697772
_cell_length_a     5.08667
_cell_length_b     5.46897
_cell_length_c     5.46897
_cell_angle_alpha  65.29840
_cell_angle_beta   62.28665
_cell_angle_gamma  62.28665
_cell_volume       115.22352
_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
  Ce1 Ce 0.87103 0.37897 0.37897 1.00000
  Ce2 Ce 0.12897 0.62103 0.62103 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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