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Ce4CdSn

Alexandria ALEX

Alex-ID: agm005770073 · Space group: Immm (#71)

Basic Information

Formula
Ce4CdSn
Alex-ID
agm005770073
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.16
ų
Cell a
6.1743
Å
Cell b
6.1743
Å
Cell c
6.1743
Å
α angle
130.65
°
β angle
80.64
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CdSn
Ce
4.00 · 66.7%
Cd
1.00 · 16.7%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.2193
eV/atom
Corrected total energy
-29.9775
eV
Raw total energy
-29.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
16.0286
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

ABC4_1206_spg12

Decomposition

Ce2Cd3 Ce3Sn Ce

Computed at

2023-08-05 16:43:09.465643

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: agm005770073).

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 agm005770073
data_agm005770073
_cell_length_a     6.17432
_cell_length_b     6.17432
_cell_length_c     6.17432
_cell_angle_alpha  130.64711
_cell_angle_beta   80.64023
_cell_angle_gamma  120.74613
_cell_volume       148.15543
_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 0.07587 0.75328 0.32259 1.00000
  Ce2 Ce 0.43069 0.75328 0.67741 1.00000
  Ce3 Ce 0.92413 0.24672 0.67741 1.00000
  Ce4 Ce 0.56931 0.24672 0.32259 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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