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Ce3(In2Cu)2

Alexandria ALEX

Alex-ID: agm005606773 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(In2Cu)2
Alex-ID
agm005606773
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.04
ų
Cell a
4.8110
Å
Cell b
6.0676
Å
Cell c
8.7058
Å
α angle
73.78
°
β angle
73.96
°
γ angle
66.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(In2Cu)2
Ce
3.00 · 33.3%
In
4.00 · 44.4%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-39.5582
eV
Raw total energy
-39.5582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
17.9883
Total magnetisation
3.6409
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

CeInCu2 CeIn CeIn3

Computed at

2023-06-27 00:13:23.235900

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: agm005606773).

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 agm005606773
data_agm005606773
_cell_length_a     4.81098
_cell_length_b     6.06765
_cell_length_c     8.70576
_cell_angle_alpha  73.78317
_cell_angle_beta   73.95989
_cell_angle_gamma  66.64383
_cell_volume       220.03789
_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 0.32636 0.69773 0.64955 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.67364 0.30227 0.35045 1.00000
  In1 In 0.27369 0.37754 0.07509 1.00000
  In2 In 0.72631 0.62246 0.92491 1.00000
  In3 In 0.03549 0.29232 0.63670 1.00000
  In4 In 0.96451 0.70768 0.36330 1.00000
  Cu1 Cu 0.40646 0.92115 0.26593 1.00000
  Cu2 Cu 0.59354 0.07885 0.73407 1.00000
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