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La8PrHo5

Alexandria ALEX

Alex-ID: agm006111301 · Space group: P1 (#1)

Basic Information

Formula
La8PrHo5
Alex-ID
agm006111301
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
498.15
ų
Cell a
8.7460
Å
Cell b
8.7133
Å
Cell c
8.6730
Å
α angle
116.96
°
β angle
98.61
°
γ angle
112.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8PrHo5
La
8.00 · 57.1%
Pr
1.00 · 7.1%
Ho
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.1531
eV/atom
Corrected total energy
-64.9528
eV
Raw total energy
-64.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
19.9142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

La5Pr La9Pr LaHo2

Computed at

2023-08-11 09:53:23.509729

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: agm006111301).

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 agm006111301
data_agm006111301
_cell_length_a     8.74597
_cell_length_b     8.71331
_cell_length_c     8.67301
_cell_angle_alpha  116.95801
_cell_angle_beta   98.61349
_cell_angle_gamma  112.88176
_cell_volume       498.15050
_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 0.13609 0.65067 0.90615 1.00000
  La2 La 0.89033 0.10986 0.64441 1.00000
  La3 La 0.76242 0.24372 0.30717 1.00000
  La4 La 0.72190 0.37613 0.93487 1.00000
  La5 La 0.57309 0.65124 0.32382 1.00000
  La6 La 0.51834 0.89704 0.79284 1.00000
  La7 La 0.26513 0.37676 0.47271 1.00000
  La8 La 0.05731 0.75563 0.52094 1.00000
  Pr1 Pr 0.35435 0.37511 0.84139 1.00000
  Ho1 Ho 0.10574 0.41748 0.13600 1.00000
  Ho2 Ho 0.93840 0.89345 0.19245 1.00000
  Ho3 Ho 0.72930 0.61325 0.70425 1.00000
  Ho4 Ho 0.40696 0.02117 0.42168 1.00000
  Ho5 Ho 0.29065 0.11849 0.05131 1.00000
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