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BeMoOs2

Alexandria ALEX

Alex-ID: agm002801969 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
BeMoOs2
Alex-ID
agm002801969
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.73
ų
Cell a
6.8446
Å
Cell b
6.8446
Å
Cell c
5.3956
Å
α angle
50.63
°
β angle
50.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeMoOs2
Be
2.00 · 25.0%
Mo
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7467
eV/atom
Formation energy
0.5645
eV/atom
Corrected total energy
-69.5176
eV
Raw total energy
-69.5176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

MoOs7 Be3Os2 BeMoOs

Computed at

2016-12-29 08:31:37

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: agm002801969).

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 agm002801969
data_agm002801969
_cell_length_a     6.84460
_cell_length_b     6.84460
_cell_length_c     5.39555
_cell_angle_alpha  50.63328
_cell_angle_beta   50.63328
_cell_angle_gamma  90.00000
_cell_volume       111.72862
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.54506 0.12500 0.25000 1.00000
  Os2 Os 0.20494 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.45494 0.75000 1.00000
  Os4 Os 0.87500 0.79506 0.75000 1.00000
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