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VCuSn2

Alexandria ALEX

Alex-ID: agm002901271 · Space group: I-42d (#122)

Basic Information

Formula
VCuSn2
Alex-ID
agm002901271
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
164.52
ų
Cell a
7.4225
Å
Cell b
7.4225
Å
Cell c
6.0385
Å
α angle
52.08
°
β angle
52.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuSn2
Sn
4.00 · 50.0%
Cu
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5041
eV/atom
Formation energy
0.4634
eV/atom
Corrected total energy
-38.8615
eV
Raw total energy
-38.8615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.8223
Total magnetisation
4.7980
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cu VSn2

Computed at

2020-06-28 21:16:33

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: agm002901271).

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 agm002901271
data_agm002901271
_cell_length_a     7.42254
_cell_length_b     7.42254
_cell_length_c     6.03854
_cell_angle_alpha  52.07738
_cell_angle_beta   52.07738
_cell_angle_gamma  90.00000
_cell_volume       164.51811
_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
  Sn1 Sn 0.65169 0.12500 0.25000 1.00000
  Sn2 Sn 0.09831 0.62500 0.25000 1.00000
  Sn3 Sn 0.37500 0.34831 0.75000 1.00000
  Sn4 Sn 0.87500 0.90169 0.75000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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