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LiLaHo

Alexandria ALEX

Alex-ID: agm005692927 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LiLaHo
Alex-ID
agm005692927
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.65
ų
Cell a
3.4371
Å
Cell b
3.4371
Å
Cell c
16.8482
Å
α angle
90.31
°
β angle
90.31
°
γ angle
113.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaHo
Li
2.00 · 33.3%
La
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.1413
eV/atom
Corrected total energy
-21.9915
eV
Raw total energy
-21.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
6.8036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2359_spg8

Decomposition

La7Ho LaHo2 Li

Computed at

2023-06-19 11:05:40.122947

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: agm005692927).

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 agm005692927
data_agm005692927
_cell_length_a     3.43709
_cell_length_b     3.43709
_cell_length_c     16.84822
_cell_angle_alpha  90.31241
_cell_angle_beta   90.31241
_cell_angle_gamma  113.40926
_cell_volume       182.64641
_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
  Li1 Li 0.75311 0.75311 0.56723 1.00000
  Li2 Li 0.24689 0.24689 0.43277 1.00000
  La1 La 0.80712 0.80712 0.90185 1.00000
  La2 La 0.19288 0.19288 0.09815 1.00000
  Ho1 Ho 0.26218 0.26218 0.72603 1.00000
  Ho2 Ho 0.73782 0.73782 0.27397 1.00000
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