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V4CrSi3

Alexandria ALEX

Alex-ID: agm017443870 · Space group: I4/mcm (#140)

Basic Information

Formula
V4CrSi3
Alex-ID
agm017443870
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
204.64
ų
Cell a
7.0032
Å
Cell b
7.0032
Å
Cell c
7.0032
Å
α angle
96.47
°
β angle
96.47
°
γ angle
140.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4CrSi3
V
8.00 · 50.0%
Cr
2.00 · 12.5%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5531
eV/atom
Corrected total energy
-133.5838
eV
Raw total energy
-133.5838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.3921
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB3C4_766_spg1

Decomposition

V4CrSi3

Computed at

2025-04-01 19:44:10

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: agm017443870).

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 agm017443870
data_agm017443870
_cell_length_a     7.00318
_cell_length_b     7.00318
_cell_length_c     7.00318
_cell_angle_alpha  96.47304
_cell_angle_beta   96.47304
_cell_angle_gamma  140.76230
_cell_volume       204.64464
_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 0.42305 0.72534 0.14840 1.00000
  V2 V 0.57695 0.27466 0.85160 1.00000
  V3 V 0.72534 0.57695 0.30229 1.00000
  V4 V 0.07695 0.22534 0.30229 1.00000
  V5 V 0.27466 0.42305 0.69771 1.00000
  V6 V 0.92305 0.77466 0.69771 1.00000
  V7 V 0.77466 0.07695 0.85160 1.00000
  V8 V 0.22534 0.92305 0.14840 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
  Si3 Si 0.33683 0.16317 0.50000 1.00000
  Si4 Si 0.66317 0.83683 0.50000 1.00000
  Si5 Si 0.16317 0.66317 0.82634 1.00000
  Si6 Si 0.83683 0.33683 0.17366 1.00000
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