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Zr8(AlGe3)3

Alexandria ALEX

Alex-ID: agm008201504 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Zr8(AlGe3)3
Alex-ID
agm008201504
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.97
ų
Cell a
5.3515
Å
Cell b
5.3515
Å
Cell c
20.0384
Å
α angle
77.08
°
β angle
77.08
°
γ angle
42.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8(AlGe3)3
Zr
8.00 · 40.0%
Al
3.00 · 15.0%
Ge
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.6296
eV/atom
Corrected total energy
-133.7696
eV
Raw total energy
-133.7696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

ZrGe2 ZrAl3 ZrGe

Computed at

2024-03-10 01:46:29.550249

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: agm008201504).

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 agm008201504
data_agm008201504
_cell_length_a     5.35150
_cell_length_b     5.35150
_cell_length_c     20.03835
_cell_angle_alpha  77.08495
_cell_angle_beta   77.08495
_cell_angle_gamma  42.02068
_cell_volume       372.97399
_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 0.12311 0.12311 0.32366 1.00000
  Zr2 Zr 0.61401 0.61401 0.07108 1.00000
  Zr3 Zr 0.17708 0.17708 0.81489 1.00000
  Zr4 Zr 0.65398 0.65398 0.56950 1.00000
  Zr5 Zr 0.34602 0.34602 0.43050 1.00000
  Zr6 Zr 0.82292 0.82292 0.18511 1.00000
  Zr7 Zr 0.38599 0.38599 0.92892 1.00000
  Zr8 Zr 0.87689 0.87689 0.67634 1.00000
  Al1 Al 0.52277 0.52277 0.74838 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.47723 0.47723 0.25162 1.00000
  Ge1 Ge 0.83908 0.83908 0.32450 1.00000
  Ge2 Ge 0.32733 0.32733 0.07628 1.00000
  Ge3 Ge 0.88541 0.88541 0.82093 1.00000
  Ge4 Ge 0.36568 0.36568 0.57132 1.00000
  Ge5 Ge 0.63432 0.63432 0.42868 1.00000
  Ge6 Ge 0.11459 0.11459 0.17907 1.00000
  Ge7 Ge 0.67267 0.67267 0.92372 1.00000
  Ge8 Ge 0.16092 0.16092 0.67550 1.00000
  Ge9 Ge 0.00000 0.00000 0.00000 1.00000
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