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V3MoOs4

Alexandria ALEX

Alex-ID: agm047197250 · Space group: I4/mmm (#139)

Basic Information

Formula
V3MoOs4
Alex-ID
agm047197250
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.27
ų
Cell a
7.3259
Å
Cell b
7.3259
Å
Cell c
7.3259
Å
α angle
147.31
°
β angle
147.31
°
γ angle
46.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3MoOs4
V
3.00 · 37.5%
Mo
1.00 · 12.5%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.0980
eV/atom
Corrected total energy
-83.8895
eV
Raw total energy
-83.8895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

MoOs3 V3MoOs2 VOs5

Computed at

2024-10-22 23:52:54.000128

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: agm047197250).

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 agm047197250
data_agm047197250
_cell_length_a     7.32587
_cell_length_b     7.32587
_cell_length_c     7.32587
_cell_angle_alpha  147.30931
_cell_angle_beta   147.30931
_cell_angle_gamma  46.90601
_cell_volume       114.26636
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.75144 0.75144 0.00000 1.00000
  V3 V 0.24856 0.24856 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.36449 0.86449 0.50000 1.00000
  Os2 Os 0.63551 0.13551 0.50000 1.00000
  Os3 Os 0.13551 0.63551 0.50000 1.00000
  Os4 Os 0.86449 0.36449 0.50000 1.00000
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