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La3CeIn2

Alexandria ALEX

Alex-ID: agm034334308 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La3CeIn2
Alex-ID
agm034334308
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.53
ų
Cell a
8.5046
Å
Cell b
8.5046
Å
Cell c
4.5850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeIn2
La
3.00 · 50.0%
Ce
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.2801
eV/atom
Corrected total energy
-27.9361
eV
Raw total energy
-27.9361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
11.3334
Total magnetisation
0.6973
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

La5In3 Ce LaIn

Computed at

2025-04-13 16:28:55

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: agm034334308).

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 agm034334308
data_agm034334308
_cell_length_a     8.50457
_cell_length_b     8.50457
_cell_length_c     4.58497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.56334
_cell_volume       187.52949
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.67962 0.32038 0.50000 1.00000
  La3 La 0.32038 0.67962 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  In1 In 0.15201 0.84799 0.00000 1.00000
  In2 In 0.84799 0.15201 0.00000 1.00000
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