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La2CeHo4

Alexandria ALEX

Alex-ID: agm005990240 · Space group: Cm (#8)

Basic Information

Formula
La2CeHo4
Alex-ID
agm005990240
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
228.54
ų
Cell a
3.5985
Å
Cell b
3.6029
Å
Cell c
20.4512
Å
α angle
95.03
°
β angle
90.00
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeHo4
Ho
4.00 · 57.1%
Ce
1.00 · 14.3%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
0.0488
eV/atom
Corrected total energy
-33.7614
eV
Raw total energy
-33.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.1928
Total magnetisation
0.9796
μB

Additional Information

Prototype ID

AB2C4_3339_spg156

Decomposition

Ce LaHo2

Computed at

2023-10-20 00:42:06

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: agm005990240).

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 agm005990240
data_agm005990240
_cell_length_a     3.59846
_cell_length_b     3.60294
_cell_length_c     20.45116
_cell_angle_alpha  95.03440
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95885
_cell_volume       228.54084
_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
  Ho1 Ho 0.90203 0.80406 0.94498 1.00000
  Ho2 Ho 0.43125 0.86251 0.52823 1.00000
  Ho3 Ho 0.00087 0.00173 0.24077 1.00000
  Ho4 Ho 0.52368 0.04736 0.80856 1.00000
  Ce1 Ce 0.80553 0.61107 0.66798 1.00000
  La1 La 0.62340 0.24681 0.09376 1.00000
  La2 La 0.71463 0.42927 0.38371 1.00000
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