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La5Pr2Ho

Alexandria ALEX

Alex-ID: agm045407292 · Space group: Immm (#71)

Basic Information

Formula
La5Pr2Ho
Alex-ID
agm045407292
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.98
ų
Cell a
7.4073
Å
Cell b
7.4073
Å
Cell c
7.4073
Å
α angle
119.94
°
β angle
119.78
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2Ho
La
5.00 · 62.5%
Pr
2.00 · 25.0%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-38.6914
eV
Raw total energy
-38.6914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
13.3096
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C5_1212_spg44

Decomposition

La5Pr La2Pr LaHo2

Computed at

2025-02-07 08:11:42

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: agm045407292).

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 agm045407292
data_agm045407292
_cell_length_a     7.40729
_cell_length_b     7.40729
_cell_length_c     7.40729
_cell_angle_alpha  119.94362
_cell_angle_beta   119.78206
_cell_angle_gamma  90.23779
_cell_volume       287.97711
_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 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.00000 1.00000
  La5 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
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