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CaV2Os

Alexandria ALEX

Alex-ID: agm002052995 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
CaV2Os
Alex-ID
agm002052995
Elements
3
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
515.19
ų
Cell a
4.2974
Å
Cell b
4.2974
Å
Cell c
32.2127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV2Os
Ca
6.00 · 25.0%
Os
6.00 · 25.0%
V
12.00 · 50.0%

Energy & Stability

Energy above hull
0.2828
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-188.5383
eV
Raw total energy
-188.5383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
25.3561
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_4433_spg160

Decomposition

Ca V2Os

Computed at

2021-10-19 20:48:00

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: agm002052995).

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 agm002052995
data_agm002052995
_cell_length_a     4.29741
_cell_length_b     4.29741
_cell_length_c     32.21265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       515.19282
_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
  Ca1 Ca 0.00000 0.00000 0.73830 1.00000
  Ca2 Ca 0.33333 0.66667 0.40497 1.00000
  Ca3 Ca 0.66667 0.33333 0.07163 1.00000
  Ca4 Ca 0.00000 0.00000 0.17268 1.00000
  Ca5 Ca 0.33333 0.66667 0.83935 1.00000
  Ca6 Ca 0.66667 0.33333 0.50601 1.00000
  Os1 Os 0.00000 0.00000 0.56529 1.00000
  Os2 Os 0.33333 0.66667 0.23195 1.00000
  Os3 Os 0.66667 0.33333 0.89862 1.00000
  Os4 Os 0.00000 0.00000 0.99424 1.00000
  Os5 Os 0.33333 0.66667 0.66091 1.00000
  Os6 Os 0.66667 0.33333 0.32757 1.00000
  V1 V 0.00000 0.00000 0.91341 1.00000
  V2 V 0.33333 0.66667 0.58007 1.00000
  V3 V 0.66667 0.33333 0.24674 1.00000
  V4 V 0.00000 0.00000 0.27292 1.00000
  V5 V 0.33333 0.66667 0.93959 1.00000
  V6 V 0.66667 0.33333 0.60625 1.00000
  V7 V 0.00000 0.00000 0.34421 1.00000
  V8 V 0.33333 0.66667 0.01088 1.00000
  V9 V 0.66667 0.33333 0.67754 1.00000
  V10 V 0.00000 0.00000 0.63937 1.00000
  V11 V 0.33333 0.66667 0.30604 1.00000
  V12 V 0.66667 0.33333 0.97271 1.00000
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