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Ce3Cd2In3

Alexandria ALEX

Alex-ID: agm005574009 · Space group: Cmcm (#63)

Basic Information

Formula
Ce3Cd2In3
Alex-ID
agm005574009
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
427.36
ų
Cell a
4.9257
Å
Cell b
5.9865
Å
Cell c
15.9006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cd2In3
Ce
6.00 · 37.5%
Cd
4.00 · 25.0%
In
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.2531
eV/atom
Corrected total energy
-59.9656
eV
Raw total energy
-59.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
33.7889
Total magnetisation
5.8599
μB

Additional Information

Prototype ID

A2B3C3_158_spg63

Decomposition

Ce3(Cd2In)2 CeIn3 CeIn

Computed at

2023-06-05 15:17:08.167587

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: agm005574009).

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 agm005574009
data_agm005574009
_cell_length_a     4.92573
_cell_length_b     5.98650
_cell_length_c     15.90055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.29299
_cell_volume       427.35668
_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 0.62432 0.24864 0.02808 1.00000
  Ce2 Ce 0.37568 0.75136 0.52808 1.00000
  Ce3 Ce 0.62432 0.24864 0.47192 1.00000
  Ce4 Ce 0.37568 0.75136 0.97192 1.00000
  Ce5 Ce 0.46792 0.93585 0.25000 1.00000
  Ce6 Ce 0.53208 0.06415 0.75000 1.00000
  Cd1 Cd 0.80747 0.61495 0.65383 1.00000
  Cd2 Cd 0.19253 0.38505 0.15383 1.00000
  Cd3 Cd 0.80747 0.61495 0.84617 1.00000
  Cd4 Cd 0.19253 0.38505 0.34617 1.00000
  In1 In 0.93271 0.86542 0.09840 1.00000
  In2 In 0.06729 0.13458 0.59840 1.00000
  In3 In 0.93271 0.86542 0.40160 1.00000
  In4 In 0.06729 0.13458 0.90160 1.00000
  In5 In 0.76412 0.52824 0.25000 1.00000
  In6 In 0.23588 0.47176 0.75000 1.00000
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