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VZn4(GaCo2)5

Alexandria ALEX

Alex-ID: agm021340469 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
VZn4(GaCo2)5
Alex-ID
agm021340469
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.97
ų
Cell a
16.7324
Å
Cell b
16.7324
Å
Cell c
16.7324
Å
α angle
13.95
°
β angle
13.95
°
γ angle
13.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn4(GaCo2)5
V
1.00 · 5.0%
Zn
4.00 · 20.0%
Ga
5.00 · 25.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.2004
eV/atom
Corrected total energy
-104.6236
eV
Raw total energy
-104.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10_5_spg166

Decomposition

ZnGa3Co4 VZn(GaCo2)2 Zn11Co2 VCo3

Computed at

2024-11-26 19:15:55.460405

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: agm021340469).

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 agm021340469
data_agm021340469
_cell_length_a     16.73239
_cell_length_b     16.73239
_cell_length_c     16.73239
_cell_angle_alpha  13.95065
_cell_angle_beta   13.95065
_cell_angle_gamma  13.95065
_cell_volume       236.96768
_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
  Zn1 Zn 0.60000 0.60000 0.60000 1.00000
  Zn2 Zn 0.20012 0.20012 0.20012 1.00000
  Zn3 Zn 0.79988 0.79988 0.79988 1.00000
  Zn4 Zn 0.40000 0.40000 0.40000 1.00000
  Ga1 Ga 0.70011 0.70011 0.70011 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.10018 0.10018 0.10018 1.00000
  Ga4 Ga 0.29989 0.29989 0.29989 1.00000
  Ga5 Ga 0.89982 0.89982 0.89982 1.00000
  Co1 Co 0.04845 0.04845 0.04845 1.00000
  Co2 Co 0.84997 0.84997 0.84997 1.00000
  Co3 Co 0.44976 0.44976 0.44976 1.00000
  Co4 Co 0.65088 0.65088 0.65088 1.00000
  Co5 Co 0.25051 0.25051 0.25051 1.00000
  Co6 Co 0.34912 0.34912 0.34912 1.00000
  Co7 Co 0.15003 0.15003 0.15003 1.00000
  Co8 Co 0.74949 0.74949 0.74949 1.00000
  Co9 Co 0.95155 0.95155 0.95155 1.00000
  Co10 Co 0.55024 0.55024 0.55024 1.00000
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