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La2CeSmIn4

Alexandria ALEX

Alex-ID: agm021903539 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2CeSmIn4
Alex-ID
agm021903539
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.57
ų
Cell a
5.7714
Å
Cell b
5.7714
Å
Cell c
10.2104
Å
α angle
63.73
°
β angle
116.27
°
γ angle
127.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeSmIn4
La
2.00 · 25.0%
Ce
1.00 · 12.5%
Sm
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-35.0897
eV
Raw total energy
-35.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
11.4944
Total magnetisation
1.1423
μB

Additional Information

Prototype ID

ABC2D4_22_spg12

Decomposition

LaSmIn2 LaIn CeIn

Computed at

2025-02-27 09:23:08

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: agm021903539).

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 agm021903539
data_agm021903539
_cell_length_a     5.77138
_cell_length_b     5.77138
_cell_length_c     10.21043
_cell_angle_alpha  63.73323
_cell_angle_beta   116.26677
_cell_angle_gamma  127.53867
_cell_volume       234.57268
_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
  La1 La 0.50197 0.49803 0.74696 1.00000
  La2 La 0.49803 0.50197 0.25304 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25145 0.74855 0.87610 1.00000
  In2 In 0.75156 0.24844 0.62610 1.00000
  In3 In 0.74855 0.25145 0.12390 1.00000
  In4 In 0.24844 0.75156 0.37390 1.00000
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