Navigation

HEAS Data Platform · Materials Science Database

Ce3Cu

Alexandria ALEX

Alex-ID: agm002208367 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Cu
Alex-ID
agm002208367
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.23
ų
Cell a
3.3908
Å
Cell b
5.8903
Å
Cell c
10.1540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cu
Cu
2.00 · 25.0%
Ce
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-43.5505
eV
Raw total energy
-43.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
33.9323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_25_spg63

Decomposition

CeCu Ce

Computed at

2018-07-02 06:14:27

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: agm002208367).

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 agm002208367
data_agm002208367
_cell_length_a     3.39082
_cell_length_b     5.89030
_cell_length_c     10.15404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.72665
_cell_volume       194.22543
_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
  Cu1 Cu 0.70134 0.40294 0.75000 1.00000
  Cu2 Cu 0.29866 0.59706 0.25000 1.00000
  Ce1 Ce 0.41299 0.82598 0.75000 1.00000
  Ce2 Ce 0.58701 0.17402 0.25000 1.00000
  Ce3 Ce 0.12011 0.24035 0.96674 1.00000
  Ce4 Ce 0.87989 0.75965 0.03326 1.00000
  Ce5 Ce 0.87989 0.75965 0.46674 1.00000
  Ce6 Ce 0.12011 0.24035 0.53326 1.00000
Get direct link