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V(Cr4C3)2

Alexandria ALEX

Alex-ID: agm072979683 · Space group: P-1 (#2)

Basic Information

Formula
V(Cr4C3)2
Alex-ID
agm072979683
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.61
ų
Cell a
4.9496
Å
Cell b
4.9018
Å
Cell c
6.3825
Å
α angle
82.08
°
β angle
74.57
°
γ angle
80.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(Cr4C3)2
V
1.00 · 6.7%
Cr
8.00 · 53.3%
C
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.0874
eV/atom
Corrected total energy
-142.7599
eV
Raw total energy
-142.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
12.5614
Total magnetisation
0.2211
μB

Additional Information

Prototype ID

AB6C8_203_spg2

Decomposition

Cr3C2 Cr7C3 V6C5

Computed at

2024-10-05 12:58:38.726452

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: agm072979683).

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 agm072979683
data_agm072979683
_cell_length_a     4.94965
_cell_length_b     4.90185
_cell_length_c     6.38247
_cell_angle_alpha  82.08062
_cell_angle_beta   74.57369
_cell_angle_gamma  80.79661
_cell_volume       146.61374
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.33233 0.66554 0.66740 1.00000
  Cr2 Cr 0.66767 0.33446 0.33260 1.00000
  Cr3 Cr 0.75374 0.56052 0.87560 1.00000
  Cr4 Cr 0.42125 0.89437 0.21105 1.00000
  Cr5 Cr 0.08730 0.22878 0.54410 1.00000
  Cr6 Cr 0.24626 0.43948 0.12440 1.00000
  Cr7 Cr 0.57875 0.10563 0.78895 1.00000
  Cr8 Cr 0.91270 0.77122 0.45590 1.00000
  C1 C 0.04978 0.11400 0.27737 1.00000
  C2 C 0.38601 0.77760 0.94119 1.00000
  C3 C 0.71596 0.44581 0.60762 1.00000
  C4 C 0.95022 0.88600 0.72263 1.00000
  C5 C 0.61399 0.22240 0.05881 1.00000
  C6 C 0.28404 0.55419 0.39238 1.00000
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