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La2Ho3

Alexandria ALEX

Alex-ID: agm007956567 · Space group: I4/mmm (#139)

Basic Information

Formula
La2Ho3
Alex-ID
agm007956567
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.16
ų
Cell a
12.8256
Å
Cell b
12.8256
Å
Cell c
12.8256
Å
α angle
163.65
°
β angle
163.65
°
γ angle
23.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ho3
La
2.00 · 40.0%
Ho
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0297
eV/atom
Corrected total energy
-23.4418
eV
Raw total energy
-23.4418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7972
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_526_spg123

Decomposition

La7Ho LaHo2

Computed at

2024-05-11 19:48:50.864320

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: agm007956567).

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 agm007956567
data_agm007956567
_cell_length_a     12.82565
_cell_length_b     12.82565
_cell_length_c     12.82565
_cell_angle_alpha  163.64944
_cell_angle_beta   163.64944
_cell_angle_gamma  23.20303
_cell_volume       167.16446
_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 0.89932 0.89932 0.00000 1.00000
  La2 La 0.10068 0.10068 0.00000 1.00000
  Ho1 Ho 0.70204 0.70204 0.00000 1.00000
  Ho2 Ho 0.29796 0.29796 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
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