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Zr3V9Ge10

Alexandria ALEX

Alex-ID: agm005258069 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Zr3V9Ge10
Alex-ID
agm005258069
Elements
3
Sites
22
Space group
Cm (#8)
Crystal system
monoclinic
Volume
335.78
ų
Cell a
9.5583
Å
Cell b
9.5583
Å
Cell c
7.8441
Å
α angle
65.93
°
β angle
65.93
°
γ angle
31.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3V9Ge10
Zr
3.00 · 13.6%
V
9.00 · 40.9%
Ge
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.4906
eV/atom
Corrected total energy
-164.6778
eV
Raw total energy
-164.6778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
12.8866
Total magnetisation
0.5404
μB

Additional Information

Prototype ID

A3B9C10_2_spg8

Decomposition

Zr(VGe)6 Zr2V3Ge4

Computed at

2023-05-09 08:10:36.473852

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: agm005258069).

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 agm005258069
data_agm005258069
_cell_length_a     9.55828
_cell_length_b     9.55828
_cell_length_c     7.84406
_cell_angle_alpha  65.93033
_cell_angle_beta   65.93033
_cell_angle_gamma  31.14434
_cell_volume       335.78305
_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 0.14202 0.14202 0.73987 1.00000
  Zr2 Zr 0.35800 0.35800 0.03073 1.00000
  Zr3 Zr 0.64274 0.64274 0.97346 1.00000
  V1 V 0.05977 0.56216 0.69156 1.00000
  V2 V 0.43839 0.94298 0.31077 1.00000
  V3 V 0.94298 0.43839 0.31077 1.00000
  V4 V 0.56216 0.05977 0.69156 1.00000
  V5 V 0.56468 0.56468 0.68000 1.00000
  V6 V 0.43558 0.43558 0.31912 1.00000
  V7 V 0.06440 0.06440 0.19212 1.00000
  V8 V 0.93609 0.93609 0.80484 1.00000
  V9 V 0.85392 0.85392 0.26095 1.00000
  Ge1 Ge 0.93194 0.93194 0.46686 1.00000
  Ge2 Ge 0.06418 0.06418 0.51869 1.00000
  Ge3 Ge 0.43537 0.43537 0.65100 1.00000
  Ge4 Ge 0.56566 0.56566 0.34951 1.00000
  Ge5 Ge 0.75100 0.24501 0.00353 1.00000
  Ge6 Ge 0.24501 0.75100 0.00353 1.00000
  Ge7 Ge 0.71544 0.71544 0.57686 1.00000
  Ge8 Ge 0.28864 0.28864 0.41789 1.00000
  Ge9 Ge 0.21260 0.21260 0.99215 1.00000
  Ge10 Ge 0.78944 0.78944 0.01422 1.00000
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