Navigation

HEAS Data Platform · Materials Science Database

V2CrRu4

Alexandria ALEX

Alex-ID: agm005994425 · Space group: Cc (#9)

Basic Information

Formula
V2CrRu4
Alex-ID
agm005994425
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
192.68
ų
Cell a
4.9266
Å
Cell b
7.6796
Å
Cell c
6.7637
Å
α angle
112.81
°
β angle
94.84
°
γ angle
119.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CrRu4
V
4.00 · 28.6%
Cr
2.00 · 14.3%
Ru
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.0480
eV/atom
Corrected total energy
-130.5992
eV
Raw total energy
-130.5992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
14.6205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2630_spg1

Decomposition

V3Ru5 Ru Cr

Computed at

2023-10-16 16:07:44

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: agm005994425).

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 agm005994425
data_agm005994425
_cell_length_a     4.92661
_cell_length_b     7.67964
_cell_length_c     6.76375
_cell_angle_alpha  112.81178
_cell_angle_beta   94.84067
_cell_angle_gamma  119.55788
_cell_volume       192.68343
_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 0.22077 0.59369 0.09281 1.00000
  V2 V 0.64016 0.15163 0.93735 1.00000
  V3 V 0.87850 0.75102 0.40733 1.00000
  V4 V 0.45248 0.46405 0.56241 1.00000
  Cr1 Cr 0.80006 0.29315 0.64178 1.00000
  Cr2 Cr 0.90837 0.90154 0.85834 1.00000
  Ru1 Ru 0.21704 0.73284 0.80928 1.00000
  Ru2 Ru 0.71679 0.57840 0.97565 1.00000
  Ru3 Ru 0.90492 0.42540 0.35776 1.00000
  Ru4 Ru 0.49128 0.85268 0.52433 1.00000
  Ru5 Ru 0.30307 0.02787 0.29165 1.00000
  Ru6 Ru 0.76171 0.98653 0.20839 1.00000
  Ru7 Ru 0.15771 0.17351 0.69069 1.00000
  Ru8 Ru 0.29714 0.31769 0.14223 1.00000
Get direct link