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Zr5Ge4

Alexandria ALEX

Alex-ID: agm008806972 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Zr5Ge4
Alex-ID
agm008806972
Elements
2
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
358.76
ų
Cell a
7.7772
Å
Cell b
7.7772
Å
Cell c
7.2032
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Ge4
Zr
10.00 · 55.6%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.8103
eV/atom
Corrected total energy
-137.0059
eV
Raw total energy
-137.0059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
14.0098
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

Zr5Ge4

Computed at

2024-04-21 22:01:14.417881

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: agm008806972).

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 agm008806972
data_agm008806972
_cell_length_a     7.77716
_cell_length_b     7.77716
_cell_length_c     7.20325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  124.56972
_cell_volume       358.75723
_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 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.80544 0.53209 0.66687 1.00000
  Zr4 Zr 0.46791 0.19456 0.33313 1.00000
  Zr5 Zr 0.96791 0.69456 0.16687 1.00000
  Zr6 Zr 0.30544 0.03209 0.83313 1.00000
  Zr7 Zr 0.19456 0.46791 0.33313 1.00000
  Zr8 Zr 0.53209 0.80544 0.66687 1.00000
  Zr9 Zr 0.03209 0.30544 0.83313 1.00000
  Zr10 Zr 0.69456 0.96791 0.16687 1.00000
  Ge1 Ge 0.86987 0.86987 0.87002 1.00000
  Ge2 Ge 0.13013 0.13013 0.12998 1.00000
  Ge3 Ge 0.63013 0.63013 0.37002 1.00000
  Ge4 Ge 0.36987 0.36987 0.62998 1.00000
  Ge5 Ge 0.20444 0.79556 0.50000 1.00000
  Ge6 Ge 0.70444 0.29556 0.00000 1.00000
  Ge7 Ge 0.79556 0.20444 0.50000 1.00000
  Ge8 Ge 0.29556 0.70444 0.00000 1.00000
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