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Zr3(CuGe)2

Alexandria ALEX

Alex-ID: agm009529668 · Space group: Immm (#71)

Basic Information

Formula
Zr3(CuGe)2
Alex-ID
agm009529668
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.85
ų
Cell a
9.1644
Å
Cell b
9.1644
Å
Cell c
9.1644
Å
α angle
157.18
°
β angle
155.25
°
γ angle
33.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(CuGe)2
Zr
3.00 · 42.9%
Cu
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.5240
eV/atom
Corrected total energy
-46.8673
eV
Raw total energy
-46.8673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
4.6519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1746_spg12

Decomposition

Zr3Ge2 Zr3(Cu2Ge)2

Computed at

2024-03-25 04:14:04.250324

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: agm009529668).

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 agm009529668
data_agm009529668
_cell_length_a     9.16437
_cell_length_b     9.16437
_cell_length_c     9.16437
_cell_angle_alpha  157.18363
_cell_angle_beta   155.24617
_cell_angle_gamma  33.91486
_cell_volume       124.85046
_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 0.69310 0.19310 0.50000 1.00000
  Zr2 Zr 0.30690 0.80690 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.43395 0.43395 0.00000 1.00000
  Cu2 Cu 0.56605 0.56605 0.00000 1.00000
  Ge1 Ge 0.85543 0.35543 0.50000 1.00000
  Ge2 Ge 0.14457 0.64457 0.50000 1.00000
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