Navigation

HEAS Data Platform · Materials Science Database

ZrGe4

Alexandria ALEX

Alex-ID: agm006181796 · Space group: Pm-3m (#221)

Basic Information

Formula
ZrGe4
Alex-ID
agm006181796
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
138.97
ų
Cell a
5.1798
Å
Cell b
5.1798
Å
Cell c
5.1798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrGe4
Ge
4.00 · 80.0%
Zr
1.00 · 20.0%

Energy & Stability

Energy above hull
1.0067
eV/atom
Formation energy
0.6457
eV/atom
Corrected total energy
-23.7891
eV
Raw total energy
-23.7891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

ZrGe2 Ge

Computed at

2023-09-26 17:28:01

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: agm006181796).

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 agm006181796
data_agm006181796
_cell_length_a     5.17978
_cell_length_b     5.17978
_cell_length_c     5.17978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00000
_cell_volume       138.97433
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.50000 1.00000
  Ge4 Ge 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Get direct link