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CaCuGe3

Alexandria ALEX

Alex-ID: agm005805519 · Space group: C2/m (#12)

Basic Information

Formula
CaCuGe3
Alex-ID
agm005805519
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.07
ų
Cell a
4.2128
Å
Cell b
4.2285
Å
Cell c
12.0665
Å
α angle
69.69
°
β angle
79.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCuGe3
Ca
2.00 · 20.0%
Cu
2.00 · 20.0%
Ge
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.2810
eV/atom
Corrected total energy
-42.8382
eV
Raw total energy
-42.8382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
3.1946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

CaGe2 Ca(CuGe)2 Ge

Computed at

2023-07-03 03:02:44.574578

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: agm005805519).

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 agm005805519
data_agm005805519
_cell_length_a     4.21284
_cell_length_b     4.22853
_cell_length_c     12.06647
_cell_angle_alpha  69.69344
_cell_angle_beta   79.94646
_cell_angle_gamma  89.99999
_cell_volume       198.07074
_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
  Ca1 Ca 0.58092 0.40879 0.83817 1.00000
  Ca2 Ca 0.41908 0.59121 0.16183 1.00000
  Cu1 Cu 0.86266 0.95667 0.27468 1.00000
  Cu2 Cu 0.13734 0.04333 0.72532 1.00000
  Ge1 Ge 0.03051 0.81026 0.93898 1.00000
  Ge2 Ge 0.96949 0.18974 0.06102 1.00000
  Ge3 Ge 0.30552 0.91438 0.38896 1.00000
  Ge4 Ge 0.69448 0.08562 0.61104 1.00000
  Ge5 Ge 0.19328 0.64244 0.61344 1.00000
  Ge6 Ge 0.80672 0.35756 0.38656 1.00000
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