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V3CdAs5

Alexandria ALEX

Alex-ID: agm072587660 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
V3CdAs5
Alex-ID
agm072587660
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
181.58
ų
Cell a
5.1364
Å
Cell b
5.1364
Å
Cell c
7.9471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CdAs5
V
3.00 · 33.3%
Cd
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1707
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-53.3863
eV
Raw total energy
-53.3863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

VAs2 Cd3As2 VAs

Computed at

2024-09-24 22:57:25.764463

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: agm072587660).

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 agm072587660
data_agm072587660
_cell_length_a     5.13641
_cell_length_b     5.13641
_cell_length_c     7.94711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.57659
_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 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.66667 0.33333 0.76476 1.00000
  As3 As 0.33333 0.66667 0.23524 1.00000
  As4 As 0.33333 0.66667 0.76476 1.00000
  As5 As 0.66667 0.33333 0.23524 1.00000
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