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V2Cr3Ru

Alexandria ALEX

Alex-ID: agm005807261 · Space group: C2/m (#12)

Basic Information

Formula
V2Cr3Ru
Alex-ID
agm005807261
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.78
ų
Cell a
4.1100
Å
Cell b
6.5644
Å
Cell c
7.1427
Å
α angle
122.57
°
β angle
90.00
°
γ angle
108.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr3Ru
V
4.00 · 33.3%
Cr
6.00 · 50.0%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.0841
eV/atom
Corrected total energy
-113.7751
eV
Raw total energy
-113.7751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.2931
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_1032_spg12

Decomposition

V2CrRu Cr

Computed at

2023-08-25 07:40:01.834826

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: agm005807261).

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 agm005807261
data_agm005807261
_cell_length_a     4.10996
_cell_length_b     6.56435
_cell_length_c     7.14275
_cell_angle_alpha  122.57119
_cell_angle_beta   90.00038
_cell_angle_gamma  108.24299
_cell_volume       150.77697
_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 0.53808 0.07618 0.86687 1.00000
  V2 V 0.46192 0.92382 0.13313 1.00000
  V3 V 0.79463 0.58922 0.13167 1.00000
  V4 V 0.20537 0.41078 0.86833 1.00000
  Cr1 Cr 0.28681 0.57365 0.61207 1.00000
  Cr2 Cr 0.95678 0.91359 0.61554 1.00000
  Cr3 Cr 0.62111 0.24224 0.61915 1.00000
  Cr4 Cr 0.37889 0.75776 0.38085 1.00000
  Cr5 Cr 0.04322 0.08641 0.38446 1.00000
  Cr6 Cr 0.71319 0.42635 0.38793 1.00000
  Ru1 Ru 0.87028 0.74057 0.87356 1.00000
  Ru2 Ru 0.12972 0.25943 0.12644 1.00000
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