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Zr3CuGe3

Alexandria ALEX

Alex-ID: agm044298762 · Space group: C2/m (#12)

Basic Information

Formula
Zr3CuGe3
Alex-ID
agm044298762
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.62
ų
Cell a
3.9012
Å
Cell b
5.4801
Å
Cell c
12.7704
Å
α angle
84.16
°
β angle
81.17
°
γ angle
69.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CuGe3
Zr
6.00 · 42.9%
Cu
2.00 · 14.3%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.6947
eV/atom
Corrected total energy
-97.0384
eV
Raw total energy
-97.0384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
6.1927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2986_spg12

Decomposition

ZrCuGe ZrGe

Computed at

2025-03-18 11:34:31

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: agm044298762).

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 agm044298762
data_agm044298762
_cell_length_a     3.90122
_cell_length_b     5.48011
_cell_length_c     12.77042
_cell_angle_alpha  84.15803
_cell_angle_beta   81.17055
_cell_angle_gamma  69.05004
_cell_volume       251.62484
_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 0.51372 0.35090 0.62285 1.00000
  Zr2 Zr 0.48628 0.64910 0.37715 1.00000
  Zr3 Zr 0.25449 0.26064 0.22846 1.00000
  Zr4 Zr 0.74551 0.73936 0.77154 1.00000
  Zr5 Zr 0.39198 0.29280 0.92245 1.00000
  Zr6 Zr 0.60802 0.70720 0.07755 1.00000
  Cu1 Cu 0.77031 0.06952 0.38766 1.00000
  Cu2 Cu 0.22969 0.93048 0.61234 1.00000
  Ge1 Ge 0.86358 0.73193 0.54375 1.00000
  Ge2 Ge 0.13642 0.26807 0.45625 1.00000
  Ge3 Ge 0.12265 0.83148 0.92355 1.00000
  Ge4 Ge 0.87735 0.16852 0.07645 1.00000
  Ge5 Ge 0.97972 0.80926 0.23037 1.00000
  Ge6 Ge 0.02028 0.19074 0.76963 1.00000
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