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V3CrOs4

Alexandria ALEX

Alex-ID: agm047991817 · Space group: Pmmm (#47)

Basic Information

Formula
V3CrOs4
Alex-ID
agm047991817
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
110.02
ų
Cell a
3.0203
Å
Cell b
4.2734
Å
Cell c
8.5241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CrOs4
V
3.00 · 37.5%
Cr
1.00 · 12.5%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1382
eV/atom
Corrected total energy
-83.0036
eV
Raw total energy
-83.0035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
7.9702
Total magnetisation
3.3076
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

V2CrOs V3CrOs2 VOs5

Computed at

2024-10-15 09:11:21.771721

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: agm047991817).

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 agm047991817
data_agm047991817
_cell_length_a     3.02033
_cell_length_b     4.27344
_cell_length_c     8.52414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       110.02290
_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 0.50000 0.00000 0.24542 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  V3 V 0.50000 0.00000 0.75458 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.74730 1.00000
  Os3 Os 0.00000 0.00000 0.00000 1.00000
  Os4 Os 0.00000 0.50000 0.25270 1.00000
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