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VZnCr

Alexandria ALEX

Alex-ID: agm005648918 · Space group: P4/nmm (#129)

Basic Information

Formula
VZnCr
Alex-ID
agm005648918
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
79.58
ų
Cell a
2.8134
Å
Cell b
2.8088
Å
Cell c
10.4553
Å
α angle
74.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnCr
V
2.00 · 33.3%
Zn
2.00 · 33.3%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-39.6450
eV
Raw total energy
-39.6450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_260_spg129

Decomposition

V2Cr3 VZn3

Computed at

2023-06-18 13:41:33.372989

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: agm005648918).

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 agm005648918
data_agm005648918
_cell_length_a     2.81341
_cell_length_b     2.80877
_cell_length_c     10.45534
_cell_angle_alpha  74.41546
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       79.58266
_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 0.75000 0.97853 0.77202 1.00000
  V2 V 0.25000 0.02147 0.22798 1.00000
  Zn1 Zn 0.75000 0.33838 0.41140 1.00000
  Zn2 Zn 0.25000 0.66162 0.58860 1.00000
  Cr1 Cr 0.75000 0.68427 0.06541 1.00000
  Cr2 Cr 0.25000 0.31573 0.93459 1.00000
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