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Ce3SmIn4

Alexandria ALEX

Alex-ID: agm049014792 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3SmIn4
Alex-ID
agm049014792
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.65
ų
Cell a
9.9048
Å
Cell b
9.9048
Å
Cell c
9.9048
Å
α angle
151.44
°
β angle
151.44
°
γ angle
40.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3SmIn4
Ce
3.00 · 37.5%
Sm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.3676
eV/atom
Corrected total energy
-36.5448
eV
Raw total energy
-36.5448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.2083
Total magnetisation
3.7946
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

SmIn CeIn

Computed at

2025-02-24 15:46:35

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: agm049014792).

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 agm049014792
data_agm049014792
_cell_length_a     9.90484
_cell_length_b     9.90484
_cell_length_c     9.90484
_cell_angle_alpha  151.43874
_cell_angle_beta   151.43874
_cell_angle_gamma  40.83350
_cell_volume       221.64771
_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 0.50000 0.00000 1.00000
  Ce2 Ce 0.24814 0.24814 0.00000 1.00000
  Ce3 Ce 0.75186 0.75186 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.37546 0.87546 0.50000 1.00000
  In2 In 0.62454 0.12454 0.50000 1.00000
  In3 In 0.12454 0.62454 0.50000 1.00000
  In4 In 0.87546 0.37546 0.50000 1.00000
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