Navigation

HEAS Data Platform · Materials Science Database

V5CrGe5

Alexandria ALEX

Alex-ID: agm003672544 · Space group: C2/m (#12)

Basic Information

Formula
V5CrGe5
Alex-ID
agm003672544
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.54
ų
Cell a
4.7068
Å
Cell b
6.2210
Å
Cell c
6.5582
Å
α angle
107.11
°
β angle
90.00
°
γ angle
112.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5CrGe5
V
5.00 · 45.5%
Cr
1.00 · 9.1%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.4585
eV/atom
Formation energy
0.1632
eV/atom
Corrected total energy
-76.5076
eV
Raw total energy
-76.5076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1602
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_31_spg12

Decomposition

V11Ge8 V3Cr9Ge4 Ge

Computed at

2022-04-09 18:50:17.855302

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: agm003672544).

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 agm003672544
data_agm003672544
_cell_length_a     4.70681
_cell_length_b     6.22099
_cell_length_c     6.55819
_cell_angle_alpha  107.10810
_cell_angle_beta   90.00000
_cell_angle_gamma  112.22848
_cell_volume       168.54411
_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 0.63888 0.27776 0.37796 1.00000
  V2 V 0.59880 0.19760 0.71447 1.00000
  V3 V 0.00000 0.00000 0.50000 1.00000
  V4 V 0.40120 0.80240 0.28553 1.00000
  V5 V 0.36112 0.72224 0.62204 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.80999 0.61998 0.11247 1.00000
  Ge2 Ge 0.82194 0.64388 0.69850 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.17806 0.35612 0.30150 1.00000
  Ge5 Ge 0.19001 0.38002 0.88753 1.00000
Get direct link