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Ca8Cu4Ge

Alexandria ALEX

Alex-ID: agm097964375 · Space group: Pm (#6)

Basic Information

Formula
Ca8Cu4Ge
Alex-ID
agm097964375
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
369.07
ų
Cell a
4.2882
Å
Cell b
11.1472
Å
Cell c
9.0771
Å
α angle
58.28
°
β angle
90.03
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Cu4Ge
Ca
8.00 · 61.5%
Cu
4.00 · 30.8%
Ge
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.1124
eV/atom
Corrected total energy
-38.7352
eV
Raw total energy
-38.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
9.8125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1242_spg6

Decomposition

Ca2Cu CaCu Ca2Ge

Computed at

2025-06-02 15:32:55

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: agm097964375).

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 agm097964375
data_agm097964375
_cell_length_a     4.28821
_cell_length_b     11.14716
_cell_length_c     9.07709
_cell_angle_alpha  58.27667
_cell_angle_beta   90.02549
_cell_angle_gamma  89.98453
_cell_volume       369.07160
_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 0.61589 0.27904 0.01492 1.00000
  Ca2 Ca 0.11535 0.75279 0.20002 1.00000
  Ca3 Ca 0.61543 0.68569 0.57778 1.00000
  Ca4 Ca 0.61652 0.03494 0.75691 1.00000
  Ca5 Ca 0.11621 0.00177 0.36916 1.00000
  Ca6 Ca 0.11578 0.35942 0.29765 1.00000
  Ca7 Ca 0.11610 0.38034 0.65852 1.00000
  Ca8 Ca 0.61467 0.63690 0.98829 1.00000
  Cu1 Cu 0.11503 0.07607 0.99697 1.00000
  Cu2 Cu 0.11473 0.52470 0.86925 1.00000
  Cu3 Cu 0.61554 0.51107 0.38182 1.00000
  Cu4 Cu 0.11350 0.79251 0.74585 1.00000
  Ge1 Ge 0.61527 0.96478 0.14287 1.00000
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