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CeCu

Alexandria ALEX

Alex-ID: agm005491353 · Space group: Pnma (#62)

Basic Information

Formula
CeCu
Alex-ID
agm005491353
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
162.83
ų
Cell a
4.3143
Å
Cell b
6.1076
Å
Cell c
6.1797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu
Ce
4.00 · 50.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.0367
eV/atom
Corrected total energy
-40.6689
eV
Raw total energy
-40.6689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.3746
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB_48_spg62

Decomposition

CeCu

Computed at

2023-03-18 21:27:33.713838

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: agm005491353).

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 agm005491353
data_agm005491353
_cell_length_a     4.31430
_cell_length_b     6.10762
_cell_length_c     6.17966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.83475
_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
  Ce1 Ce 0.75000 0.39189 0.38483 1.00000
  Ce2 Ce 0.25000 0.89189 0.11517 1.00000
  Ce3 Ce 0.25000 0.60811 0.61517 1.00000
  Ce4 Ce 0.75000 0.10811 0.88483 1.00000
  Cu1 Cu 0.25000 0.09843 0.56825 1.00000
  Cu2 Cu 0.75000 0.90157 0.43175 1.00000
  Cu3 Cu 0.25000 0.40157 0.06825 1.00000
  Cu4 Cu 0.75000 0.59843 0.93175 1.00000
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