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Zr5Ge3

Alexandria ALEX

Alex-ID: agm005534816 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Zr5Ge3
Alex-ID
agm005534816
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
319.04
ų
Cell a
7.1308
Å
Cell b
7.1308
Å
Cell c
8.0493
Å
α angle
116.29
°
β angle
116.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ge3
Zr
10.00 · 62.5%
Ge
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.7522
eV/atom
Corrected total energy
-125.2211
eV
Raw total energy
-125.2211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
14.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_8_spg140

Decomposition

Zr5Ge3

Computed at

2023-05-27 23:08:48.828214

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: agm005534816).

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 agm005534816
data_agm005534816
_cell_length_a     7.13079
_cell_length_b     7.13079
_cell_length_c     8.04930
_cell_angle_alpha  116.29194
_cell_angle_beta   116.29195
_cell_angle_gamma  90.00000
_cell_volume       319.03793
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50993 0.00993 0.69792 1.00000
  Zr4 Zr 0.18799 0.68799 0.69792 1.00000
  Zr5 Zr 0.68799 0.50993 0.69792 1.00000
  Zr6 Zr 0.00993 0.18799 0.69792 1.00000
  Zr7 Zr 0.49007 0.99007 0.30208 1.00000
  Zr8 Zr 0.81201 0.31201 0.30208 1.00000
  Zr9 Zr 0.31201 0.49007 0.30208 1.00000
  Zr10 Zr 0.99007 0.81201 0.30208 1.00000
  Ge1 Ge 0.75000 0.75000 0.50000 1.00000
  Ge2 Ge 0.25000 0.25000 0.50000 1.00000
  Ge3 Ge 0.13592 0.63592 0.00000 1.00000
  Ge4 Ge 0.86408 0.36408 1.00000 1.00000
  Ge5 Ge 0.36408 0.13592 0.00000 1.00000
  Ge6 Ge 0.63592 0.86408 1.00000 1.00000
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