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Zr2V2GaOs5

Alexandria ALEX

Alex-ID: agm005141335 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Zr2V2GaOs5
Alex-ID
agm005141335
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
321.16
ų
Cell a
3.2117
Å
Cell b
9.9998
Å
Cell c
9.9998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2V2GaOs5
Zr
4.00 · 20.0%
V
4.00 · 20.0%
Ga
2.00 · 10.0%
Os
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2825
eV/atom
Formation energy
-0.0915
eV/atom
Corrected total energy
-190.8535
eV
Raw total energy
-190.8535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

V5Os3 Zr2Ga3Os ZrOs2 Ga3Os

Computed at

2022-07-15 06:09:23.363439

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: agm005141335).

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 agm005141335
data_agm005141335
_cell_length_a     3.21175
_cell_length_b     9.99980
_cell_length_c     9.99980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.16195
_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
  Zr1 Zr 0.00000 0.67415 0.17415 1.00000
  Zr2 Zr 0.00000 0.32585 0.82585 1.00000
  Zr3 Zr 0.00000 0.17415 0.32585 1.00000
  Zr4 Zr 0.00000 0.82585 0.67415 1.00000
  V1 V 0.00000 0.13167 0.63167 1.00000
  V2 V 0.00000 0.86833 0.36833 1.00000
  V3 V 0.00000 0.63167 0.86833 1.00000
  V4 V 0.00000 0.36833 0.13167 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.19964 0.05700 1.00000
  Os2 Os 0.50000 0.80036 0.94300 1.00000
  Os3 Os 0.50000 0.05700 0.80036 1.00000
  Os4 Os 0.50000 0.69964 0.44300 1.00000
  Os5 Os 0.50000 0.94300 0.19964 1.00000
  Os6 Os 0.50000 0.30036 0.55700 1.00000
  Os7 Os 0.50000 0.55700 0.69964 1.00000
  Os8 Os 0.50000 0.44300 0.30036 1.00000
  Os9 Os 0.50000 0.50000 0.00000 1.00000
  Os10 Os 0.50000 0.00000 0.50000 1.00000
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