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VReSi4

Alexandria ALEX

Alex-ID: agm070175138 · Space group: C2/m (#12)

Basic Information

Formula
VReSi4
Alex-ID
agm070175138
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.42
ų
Cell a
4.4567
Å
Cell b
4.4567
Å
Cell c
6.3591
Å
α angle
69.19
°
β angle
110.81
°
γ angle
138.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VReSi4
V
1.00 · 16.7%
Re
1.00 · 16.7%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4429
eV/atom
Corrected total energy
-45.9160
eV
Raw total energy
-45.9160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1914
eV
DOS at Fermi level
0.5649
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC4_2911_spg71

Decomposition

VReSi4

Computed at

2025-04-01 19:45:25

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: agm070175138).

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 agm070175138
data_agm070175138
_cell_length_a     4.45670
_cell_length_b     4.45670
_cell_length_c     6.35905
_cell_angle_alpha  69.18865
_cell_angle_beta   110.81135
_cell_angle_gamma  138.49584
_cell_volume       77.42236
_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
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.33698 0.66302 0.67744 1.00000
  Si2 Si 0.66302 0.33698 0.32256 1.00000
  Si3 Si 0.66673 0.33327 0.84072 1.00000
  Si4 Si 0.33327 0.66673 0.15928 1.00000
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