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CeSm3In2

Alexandria ALEX

Alex-ID: agm020248917 · Space group: Pmma (#51)

Basic Information

Formula
CeSm3In2
Alex-ID
agm020248917
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
357.16
ų
Cell a
5.5068
Å
Cell b
6.7819
Å
Cell c
9.5633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3In2
Ce
2.00 · 16.7%
Sm
6.00 · 50.0%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-55.0187
eV
Raw total energy
-55.0187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
16.6979
Total magnetisation
4.8423
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

Sm2In SmIn Ce

Computed at

2025-03-11 08:57:44

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: agm020248917).

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 agm020248917
data_agm020248917
_cell_length_a     5.50681
_cell_length_b     6.78188
_cell_length_c     9.56333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.15687
_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 0.50041 0.49937 1.00000
  Ce2 Ce 0.00000 0.00041 0.50063 1.00000
  Sm1 Sm 0.50000 0.50013 0.00120 1.00000
  Sm2 Sm 0.50000 0.00013 0.99880 1.00000
  Sm3 Sm 0.00000 0.74908 0.83091 1.00000
  Sm4 Sm 0.00000 0.24908 0.16909 1.00000
  Sm5 Sm 0.50000 0.25127 0.66455 1.00000
  Sm6 Sm 0.50000 0.75127 0.33545 1.00000
  In1 In 0.00000 0.74961 0.16502 1.00000
  In2 In 0.00000 0.24961 0.83498 1.00000
  In3 In 0.50000 0.25075 0.33211 1.00000
  In4 In 0.50000 0.75075 0.66789 1.00000
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