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VCr2Os3

Alexandria ALEX

Alex-ID: agm034284777 · Space group: P-3m1 (#164)

Basic Information

Formula
VCr2Os3
Alex-ID
agm034284777
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
163.37
ų
Cell a
4.2580
Å
Cell b
4.2580
Å
Cell c
10.4049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr2Os3
V
2.00 · 16.7%
Cr
4.00 · 33.3%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-123.5432
eV
Raw total energy
-123.5432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4755
Total magnetisation
8.7810
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

CrOs3 V2CrOs Cr

Computed at

2024-10-23 00:22:18.463649

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: agm034284777).

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 agm034284777
data_agm034284777
_cell_length_a     4.25800
_cell_length_b     4.25800
_cell_length_c     10.40488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.37226
_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 0.33333 0.66667 0.66308 1.00000
  V2 V 0.66667 0.33333 0.33692 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.33333 0.66667 0.15720 1.00000
  Cr3 Cr 0.66667 0.33333 0.84280 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.33333 0.66667 0.41255 1.00000
  Os2 Os 0.66667 0.33333 0.08878 1.00000
  Os3 Os 0.00000 0.00000 0.74998 1.00000
  Os4 Os 0.00000 0.00000 0.25002 1.00000
  Os5 Os 0.33333 0.66667 0.91122 1.00000
  Os6 Os 0.66667 0.33333 0.58745 1.00000
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