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V4Cr

Alexandria ALEX

Alex-ID: agm017697560 · Space group: C2/m (#12)

Basic Information

Formula
V4Cr
Alex-ID
agm017697560
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.39
ų
Cell a
7.7162
Å
Cell b
7.7162
Å
Cell c
5.9429
Å
α angle
79.19
°
β angle
100.81
°
γ angle
157.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Cr
V
8.00 · 80.0%
Cr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-92.5126
eV
Raw total energy
-92.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.4301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_1704_spg2

Decomposition

V5Cr2 V

Computed at

2024-12-04 16:47:06

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: agm017697560).

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 agm017697560
data_agm017697560
_cell_length_a     7.71617
_cell_length_b     7.71617
_cell_length_c     5.94286
_cell_angle_alpha  79.18602
_cell_angle_beta   100.81398
_cell_angle_gamma  157.94951
_cell_volume       130.38798
_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 0.90083 0.09917 0.45049 1.00000
  V2 V 0.09917 0.90083 0.54951 1.00000
  V3 V 0.69853 0.30147 0.34456 1.00000
  V4 V 0.30147 0.69853 0.65544 1.00000
  V5 V 0.49955 0.50045 0.75895 1.00000
  V6 V 0.30315 0.69685 0.14584 1.00000
  V7 V 0.50045 0.49955 0.24105 1.00000
  V8 V 0.69685 0.30315 0.85416 1.00000
  Cr1 Cr 0.10043 0.89957 0.05081 1.00000
  Cr2 Cr 0.89957 0.10043 0.94919 1.00000
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