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Ca2Ce(ZnCu)2

Alexandria ALEX

Alex-ID: agm026076571 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Ce(ZnCu)2
Alex-ID
agm026076571
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.96
ų
Cell a
4.3640
Å
Cell b
4.3640
Å
Cell c
10.9038
Å
α angle
78.54
°
β angle
101.46
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ce(ZnCu)2
Ca
2.00 · 28.6%
Ce
1.00 · 14.3%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.1557
eV/atom
Corrected total energy
-21.9040
eV
Raw total energy
-21.9040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.8258
Total magnetisation
1.0546
μB

Additional Information

Prototype ID

AB2C2D2_75_spg12

Decomposition

Ce2ZnCu CeZnCu CaCeZn4 CaCu

Computed at

2025-06-08 23:29:34

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: agm026076571).

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 agm026076571
data_agm026076571
_cell_length_a     4.36396
_cell_length_b     4.36396
_cell_length_c     10.90380
_cell_angle_alpha  78.53980
_cell_angle_beta   101.46020
_cell_angle_gamma  120.04538
_cell_volume       174.95901
_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 0.88518 0.11482 0.65337 1.00000
  Ca2 Ca 0.11482 0.88518 0.34663 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.27593 0.72407 0.82668 1.00000
  Zn2 Zn 0.72407 0.27593 0.17332 1.00000
  Cu1 Cu 0.39007 0.60993 0.17126 1.00000
  Cu2 Cu 0.60993 0.39007 0.82874 1.00000
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