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V8Cr2Fe

Alexandria ALEX

Alex-ID: agm003523969 · Space group: C2/m (#12)

Basic Information

Formula
V8Cr2Fe
Alex-ID
agm003523969
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.76
ų
Cell a
4.4046
Å
Cell b
6.3391
Å
Cell c
6.3391
Å
α angle
80.12
°
β angle
72.76
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8Cr2Fe
V
8.00 · 72.7%
Cr
2.00 · 18.2%
Fe
1.00 · 9.1%

Energy & Stability

Energy above hull
0.6778
eV/atom
Formation energy
0.5729
eV/atom
Corrected total energy
-94.3565
eV
Raw total energy
-94.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
14.6191
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_276_spg12

Decomposition

V6Cr2Fe V

Computed at

2022-03-18 12:22:33.591267

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: agm003523969).

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 agm003523969
data_agm003523969
_cell_length_a     4.40456
_cell_length_b     6.33908
_cell_length_c     6.33908
_cell_angle_alpha  80.11744
_cell_angle_beta   72.76063
_cell_angle_gamma  72.76063
_cell_volume       160.76450
_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 0.84058 0.15475 0.66412 1.00000
  V2 V 0.15942 0.33588 0.84525 1.00000
  V3 V 0.88920 0.26968 0.26968 1.00000
  V4 V 0.11080 0.73032 0.73032 1.00000
  V5 V 0.84058 0.66412 0.15475 1.00000
  V6 V 0.15942 0.84525 0.33588 1.00000
  V7 V 0.28914 0.42601 0.42601 1.00000
  V8 V 0.71086 0.57399 0.57399 1.00000
  Cr1 Cr 0.45753 0.12886 0.12886 1.00000
  Cr2 Cr 0.54247 0.87114 0.87114 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
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