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ZrCu3Ge2

Alexandria ALEX

Alex-ID: agm005806344 · Space group: C2/m (#12)

Basic Information

Formula
ZrCu3Ge2
Alex-ID
agm005806344
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.99
ų
Cell a
3.8879
Å
Cell b
7.5966
Å
Cell c
7.1864
Å
α angle
115.93
°
β angle
90.00
°
γ angle
104.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu3Ge2
Zr
2.00 · 16.7%
Cu
6.00 · 50.0%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.2221
eV/atom
Corrected total energy
-63.1910
eV
Raw total energy
-63.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
3.0799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

ZrCuGe2 Cu

Computed at

2023-08-17 14:55:01.990065

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: agm005806344).

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 agm005806344
data_agm005806344
_cell_length_a     3.88787
_cell_length_b     7.59662
_cell_length_c     7.18638
_cell_angle_alpha  115.93243
_cell_angle_beta   90.00000
_cell_angle_gamma  104.82662
_cell_volume       182.98594
_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 0.86003 0.72006 0.93866 1.00000
  Zr2 Zr 0.13997 0.27994 0.06134 1.00000
  Cu1 Cu 0.30786 0.61572 0.52964 1.00000
  Cu2 Cu 0.95061 0.90123 0.60408 1.00000
  Cu3 Cu 0.60123 0.20247 0.69380 1.00000
  Cu4 Cu 0.39877 0.79753 0.30620 1.00000
  Cu5 Cu 0.04939 0.09877 0.39592 1.00000
  Cu6 Cu 0.69214 0.38428 0.47036 1.00000
  Ge1 Ge 0.47786 0.95572 0.81718 1.00000
  Ge2 Ge 0.52214 0.04428 0.18282 1.00000
  Ge3 Ge 0.79163 0.58325 0.26682 1.00000
  Ge4 Ge 0.20837 0.41675 0.73318 1.00000
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