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Ce5(AlIn)3

Alexandria ALEX

Alex-ID: agm005685039 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce5(AlIn)3
Alex-ID
agm005685039
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
282.66
ų
Cell a
3.1533
Å
Cell b
10.1739
Å
Cell c
10.1739
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(AlIn)3
Ce
5.00 · 45.5%
Al
3.00 · 27.3%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4248
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-48.7477
eV
Raw total energy
-48.7477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1750
Total magnetisation
4.5505
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Ce2In CeAl2 CeIn

Computed at

2023-06-22 20:53:33.819865

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: agm005685039).

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 agm005685039
data_agm005685039
_cell_length_a     3.15327
_cell_length_b     10.17394
_cell_length_c     10.17394
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.66333
_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 0.50000 0.66667 0.33333 1.00000
  Ce2 Ce 0.50000 0.33333 0.66667 1.00000
  Ce3 Ce 0.50000 0.34665 0.00000 1.00000
  Ce4 Ce 0.50000 0.65335 0.65335 1.00000
  Ce5 Ce 0.50000 0.00000 0.34665 1.00000
  Al1 Al 0.50000 0.85407 0.00000 1.00000
  Al2 Al 0.50000 0.14593 0.14593 1.00000
  Al3 Al 0.50000 0.00000 0.85407 1.00000
  In1 In 0.00000 0.62655 0.00000 1.00000
  In2 In 0.00000 0.00000 0.62655 1.00000
  In3 In 0.00000 0.37345 0.37345 1.00000
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