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LaCe2ErIn4

Alexandria ALEX

Alex-ID: agm017397964 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaCe2ErIn4
Alex-ID
agm017397964
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.35
ų
Cell a
5.7423
Å
Cell b
5.7423
Å
Cell c
9.9289
Å
α angle
64.43
°
β angle
115.57
°
γ angle
128.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2ErIn4
La
1.00 · 12.5%
Ce
2.00 · 25.0%
Er
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.3833
eV/atom
Corrected total energy
-35.5026
eV
Raw total energy
-35.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
16.1752
Total magnetisation
2.4133
μB

Additional Information

Prototype ID

ABC2D4_22_spg12

Decomposition

LaErIn2 CeIn

Computed at

2025-07-01 02:16:42

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: agm017397964).

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 agm017397964
data_agm017397964
_cell_length_a     5.74230
_cell_length_b     5.74230
_cell_length_c     9.92887
_cell_angle_alpha  64.42623
_cell_angle_beta   115.57377
_cell_angle_gamma  128.68416
_cell_volume       224.35402
_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
  Ce1 Ce 0.49750 0.50250 0.74749 1.00000
  Ce2 Ce 0.50250 0.49750 0.25251 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25300 0.74700 0.88184 1.00000
  In2 In 0.75312 0.24688 0.63390 1.00000
  In3 In 0.74700 0.25300 0.11816 1.00000
  In4 In 0.24688 0.75312 0.36610 1.00000
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