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CaCe(CuGe)4

Alexandria ALEX

Alex-ID: agm022096331 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaCe(CuGe)4
Alex-ID
agm022096331
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.51
ų
Cell a
4.1507
Å
Cell b
4.1507
Å
Cell c
10.2452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(CuGe)4
Ca
1.00 · 10.0%
Ce
1.00 · 10.0%
Cu
4.00 · 40.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4454
eV/atom
Corrected total energy
-47.2438
eV
Raw total energy
-47.2438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
6.7473
Total magnetisation
0.5977
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

CaCe(CuGe)4

Computed at

2024-09-25 17:28:46.541897

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: agm022096331).

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 agm022096331
data_agm022096331
_cell_length_a     4.15068
_cell_length_b     4.15068
_cell_length_c     10.24523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.50593
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.25058 1.00000
  Cu2 Cu 0.50000 0.00000 0.74942 1.00000
  Cu3 Cu 0.50000 0.00000 0.25058 1.00000
  Cu4 Cu 0.00000 0.50000 0.74942 1.00000
  Ge1 Ge 0.50000 0.50000 0.12148 1.00000
  Ge2 Ge 0.00000 0.00000 0.62211 1.00000
  Ge3 Ge 0.00000 0.00000 0.37789 1.00000
  Ge4 Ge 0.50000 0.50000 0.87852 1.00000
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