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Zr2CuGe

Alexandria ALEX

Alex-ID: agm003628656 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr2CuGe
Alex-ID
agm003628656
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
148.59
ų
Cell a
3.8487
Å
Cell b
5.4633
Å
Cell c
7.5108
Å
α angle
109.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2CuGe
Zr
4.00 · 50.0%
Cu
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.5074
eV/atom
Corrected total energy
-55.8061
eV
Raw total energy
-55.8061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
8.4496
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

Zr3Cu8 Zr14Cu51 Zr5Ge3

Computed at

2022-04-14 08:51:50.288416

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: agm003628656).

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 agm003628656
data_agm003628656
_cell_length_a     3.84875
_cell_length_b     5.46327
_cell_length_c     7.51084
_cell_angle_alpha  109.80621
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.58624
_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 0.75000 0.20367 0.43363 1.00000
  Zr2 Zr 0.25000 0.79633 0.56637 1.00000
  Zr3 Zr 0.25000 0.79644 0.08125 1.00000
  Zr4 Zr 0.75000 0.20356 0.91875 1.00000
  Cu1 Cu 0.75000 0.64496 0.28774 1.00000
  Cu2 Cu 0.25000 0.35504 0.71226 1.00000
  Ge1 Ge 0.25000 0.34446 0.20941 1.00000
  Ge2 Ge 0.75000 0.65554 0.79059 1.00000
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