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Ce2InCu

Alexandria ALEX

Alex-ID: agm005654526 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ce2InCu
Alex-ID
agm005654526
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
200.26
ų
Cell a
5.1349
Å
Cell b
5.1349
Å
Cell c
8.7702
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InCu
Ce
4.00 · 50.0%
In
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-0.0180
eV/atom
Corrected total energy
-37.7384
eV
Raw total energy
-37.7384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.3106
Total magnetisation
3.8058
μB

Additional Information

Prototype ID

ABC2_136_spg164

Decomposition

Ce2InCu2 Ce2In

Computed at

2023-07-11 23:51:02.583234

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: agm005654526).

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 agm005654526
data_agm005654526
_cell_length_a     5.13489
_cell_length_b     5.13489
_cell_length_c     8.77025
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99969
_cell_angle_gamma  60.00002
_cell_volume       200.26497
_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 0.66667 0.66667 0.98630 1.00000
  Ce2 Ce 0.33333 0.33333 0.01370 1.00000
  Ce3 Ce 0.66667 0.66666 0.64827 1.00000
  Ce4 Ce 0.33333 0.33334 0.35173 1.00000
  In1 In 0.00000 1.00000 0.81280 1.00000
  In2 In 1.00000 0.00000 0.18720 1.00000
  Cu1 Cu 0.66666 0.66667 0.31428 1.00000
  Cu2 Cu 0.33333 0.33333 0.68572 1.00000
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