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Ce3SmIn4

Alexandria ALEX

Alex-ID: agm017674960 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ce3SmIn4
Alex-ID
agm017674960
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
220.19
ų
Cell a
4.6662
Å
Cell b
4.8498
Å
Cell c
9.7300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

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
0.0122
eV/atom
Formation energy
-0.3671
eV/atom
Corrected total energy
-36.5401
eV
Raw total energy
-36.5401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.2873
Total magnetisation
3.2457
μB

Additional Information

Prototype ID

AB3C4_450_spg25

Decomposition

SmIn CeIn

Computed at

2025-01-04 09:44:50

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: agm017674960).

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 agm017674960
data_agm017674960
_cell_length_a     4.66615
_cell_length_b     4.84978
_cell_length_c     9.72997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.18766
_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 0.00000 0.50000 0.75988 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.24012 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.25232 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.00000 0.74768 1.00000
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