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LaCeHo

Alexandria ALEX

Alex-ID: agm005667841 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaCeHo
Alex-ID
agm005667841
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
191.32
ų
Cell a
6.1908
Å
Cell b
3.5867
Å
Cell c
17.1695
Å
α angle
102.06
°
β angle
32.92
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeHo
La
2.00 · 33.3%
Ce
2.00 · 33.3%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
0.0573
eV/atom
Corrected total energy
-30.5360
eV
Raw total energy
-30.5360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
10.9226
Total magnetisation
0.3730
μB

Additional Information

Prototype ID

ABC_234_spg11

Decomposition

La7Ho Ce LaHo2

Computed at

2023-06-17 21:33:14.147830

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: agm005667841).

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 agm005667841
data_agm005667841
_cell_length_a     6.19077
_cell_length_b     3.58668
_cell_length_c     17.16947
_cell_angle_alpha  102.05737
_cell_angle_beta   32.92015
_cell_angle_gamma  90.02114
_cell_volume       191.32318
_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 0.36561 0.09155 0.89179 1.00000
  La2 La 0.67071 0.95980 0.25897 1.00000
  Ce1 Ce 0.74982 0.77831 0.57935 1.00000
  Ce2 Ce 0.28616 0.27333 0.57152 1.00000
  Ho1 Ho 0.83472 0.60341 0.90395 1.00000
  Ho2 Ho 0.20139 0.44813 0.24688 1.00000
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