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ZrV4(CrGe3)2

Alexandria ALEX

Alex-ID: agm020145401 · Space group: Cmm2 (#35)

Basic Information

Formula
ZrV4(CrGe3)2
Alex-ID
agm020145401
Elements
4
Sites
13
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
192.24
ų
Cell a
5.1518
Å
Cell b
5.1518
Å
Cell c
8.3836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrV4(CrGe3)2
Zr
1.00 · 7.7%
V
4.00 · 30.8%
Cr
2.00 · 15.4%
Ge
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.3547
eV/atom
Corrected total energy
-96.5849
eV
Raw total energy
-96.5849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
9.4423
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB2C4D6_79_spg35

Decomposition

V3Cr9Ge4 Zr(VGe)6 Zr2V3Ge4 Ge

Computed at

2025-04-01 22:37:16

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: agm020145401).

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 agm020145401
data_agm020145401
_cell_length_a     5.15178
_cell_length_b     5.15178
_cell_length_c     8.38361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.23452
_cell_volume       192.24072
_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 0.50000 0.50000 0.99849 1.00000
  V1 V 0.00000 0.00000 0.75072 1.00000
  V2 V 0.00000 0.50000 0.24903 1.00000
  V3 V 0.50000 0.00000 0.24903 1.00000
  V4 V 0.00000 0.00000 0.24866 1.00000
  Cr1 Cr 0.00000 0.50000 0.75111 1.00000
  Cr2 Cr 0.50000 0.00000 0.75111 1.00000
  Ge1 Ge 0.16899 0.83101 0.50387 1.00000
  Ge2 Ge 0.83101 0.16899 0.50387 1.00000
  Ge3 Ge 0.16874 0.83126 0.99801 1.00000
  Ge4 Ge 0.83126 0.16874 0.99801 1.00000
  Ge5 Ge 0.50000 0.50000 0.65792 1.00000
  Ge6 Ge 0.50000 0.50000 0.34074 1.00000
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