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LaCe(HoIn2)2

Alexandria ALEX

Alex-ID: agm004809028 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaCe(HoIn2)2
Alex-ID
agm004809028
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
249.41
ų
Cell a
4.7958
Å
Cell b
4.7958
Å
Cell c
12.8241
Å
α angle
79.22
°
β angle
79.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe(HoIn2)2
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Ho
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3705
eV/atom
Formation energy
-0.0662
eV/atom
Corrected total energy
-31.6264
eV
Raw total energy
-31.6264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2044
Total magnetisation
2.7744
μB

Additional Information

Prototype ID

ABC2D4_352_spg166

Decomposition

LaHo2In3 CeIn

Computed at

2023-01-22 17:18:36.580977

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: agm004809028).

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 agm004809028
data_agm004809028
_cell_length_a     4.79576
_cell_length_b     4.79576
_cell_length_c     12.82407
_cell_angle_alpha  79.22324
_cell_angle_beta   79.22324
_cell_angle_gamma  60.00000
_cell_volume       249.40504
_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 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.60435 0.60435 0.18694 1.00000
  Ho2 Ho 0.39565 0.39565 0.81306 1.00000
  In1 In 0.09796 0.09796 0.70611 1.00000
  In2 In 0.21111 0.21111 0.36666 1.00000
  In3 In 0.78889 0.78889 0.63334 1.00000
  In4 In 0.90204 0.90204 0.29389 1.00000
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