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Ce2AlIn

Alexandria ALEX

Alex-ID: agm005651374 · Space group: Pmmm (#47)

Basic Information

Formula
Ce2AlIn
Alex-ID
agm005651374
Elements
3
Sites
4
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
99.57
ų
Cell a
4.6564
Å
Cell b
7.2788
Å
Cell c
6.4883
Å
α angle
26.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2AlIn
Ce
2.00 · 50.0%
Al
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.3308
eV/atom
Corrected total energy
-19.7063
eV
Raw total energy
-19.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.1935
Total magnetisation
1.5385
μB

Additional Information

Prototype ID

ABC2_6856_spg47

Decomposition

Ce2In CeAl2 CeIn

Computed at

2023-07-11 19:01:48.216293

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: agm005651374).

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 agm005651374
data_agm005651374
_cell_length_a     4.65635
_cell_length_b     7.27878
_cell_length_c     6.48832
_cell_angle_alpha  26.92223
_cell_angle_beta   89.99942
_cell_angle_gamma  89.99963
_cell_volume       99.56907
_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 0.61251 0.63507 0.54159 1.00000
  Ce2 Ce 0.61249 0.63562 0.09951 1.00000
  Al1 Al 0.11250 0.13535 0.82053 1.00000
  In1 In 0.11250 0.13535 0.32056 1.00000
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