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LaPr6Ho5

Alexandria ALEX

Alex-ID: agm006117865 · Space group: Immm (#71)

Basic Information

Formula
LaPr6Ho5
Alex-ID
agm006117865
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
408.98
ų
Cell a
5.1760
Å
Cell b
10.2165
Å
Cell c
9.6232
Å
α angle
122.06
°
β angle
105.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6Ho5
Pr
6.00 · 50.0%
Ho
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-56.2652
eV
Raw total energy
-56.2652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
17.0809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr2Ho7 Pr LaHo2

Computed at

2023-08-30 05:52:41.162231

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: agm006117865).

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 agm006117865
data_agm006117865
_cell_length_a     5.17605
_cell_length_b     10.21650
_cell_length_c     9.62318
_cell_angle_alpha  122.06084
_cell_angle_beta   105.60001
_cell_angle_gamma  90.00179
_cell_volume       408.98097
_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
  Pr1 Pr 0.83325 0.58115 0.66650 1.00000
  Pr2 Pr 0.83325 0.08534 0.66650 1.00000
  Pr3 Pr 0.50000 0.74630 1.00000 1.00000
  Pr4 Pr 0.50000 0.25370 0.00000 1.00000
  Pr5 Pr 0.16675 0.91466 0.33350 1.00000
  Pr6 Pr 0.16675 0.41885 0.33350 1.00000
  Ho1 Ho 0.66815 0.16814 0.33629 1.00000
  Ho2 Ho 0.33233 0.33233 0.66465 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.66767 0.66767 0.33535 1.00000
  Ho5 Ho 0.33185 0.83186 0.66371 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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