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Zr2VCr4

Alexandria ALEX

Alex-ID: agm037198545 · Space group: R-3m (#166)

Basic Information

Formula
Zr2VCr4
Alex-ID
agm037198545
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.47
ų
Cell a
14.6495
Å
Cell b
14.6495
Å
Cell c
14.6495
Å
α angle
11.60
°
β angle
11.60
°
γ angle
11.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2VCr4
Zr
2.00 · 28.6%
V
1.00 · 14.3%
Cr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5322
eV/atom
Formation energy
0.4730
eV/atom
Corrected total energy
-61.3972
eV
Raw total energy
-61.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
7.9724
Total magnetisation
2.9495
μB

Additional Information

Prototype ID

AB2C4_162_spg164

Decomposition

V2Cr3 Zr ZrCr2

Computed at

2024-10-25 07:53:10.916033

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: agm037198545).

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 agm037198545
data_agm037198545
_cell_length_a     14.64946
_cell_length_b     14.64946
_cell_length_c     14.64946
_cell_angle_alpha  11.60040
_cell_angle_beta   11.60040
_cell_angle_gamma  11.60040
_cell_volume       110.46756
_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
  Zr1 Zr 0.40521 0.40521 0.40521 1.00000
  Zr2 Zr 0.59479 0.59479 0.59479 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.31604 0.31604 0.31604 1.00000
  Cr2 Cr 0.68396 0.68396 0.68396 1.00000
  Cr3 Cr 0.79180 0.79180 0.79180 1.00000
  Cr4 Cr 0.20820 0.20820 0.20820 1.00000
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