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La2Pr2Ho5

Alexandria ALEX

Alex-ID: agm010035232 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2Pr2Ho5
Alex-ID
agm010035232
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
301.32
ų
Cell a
6.2592
Å
Cell b
6.2587
Å
Cell c
9.5977
Å
α angle
70.80
°
β angle
70.83
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2Ho5
La
2.00 · 22.2%
Pr
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-42.0952
eV
Raw total energy
-42.0952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_368_spg12

Decomposition

Pr2Ho7 Pr LaHo2

Computed at

2024-06-24 11:50:58.147727

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: agm010035232).

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 agm010035232
data_agm010035232
_cell_length_a     6.25921
_cell_length_b     6.25867
_cell_length_c     9.59765
_cell_angle_alpha  70.80453
_cell_angle_beta   70.83039
_cell_angle_gamma  60.02102
_cell_volume       301.32204
_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 0.33346 0.33314 0.00071 1.00000
  La2 La 0.66654 0.66686 0.99929 1.00000
  Pr1 Pr 0.88809 0.55577 0.33648 1.00000
  Pr2 Pr 0.11191 0.44423 0.66352 1.00000
  Ho1 Ho 0.78054 0.10971 0.66393 1.00000
  Ho2 Ho 0.21946 0.89029 0.33607 1.00000
  Ho3 Ho 0.44222 0.78184 0.66334 1.00000
  Ho4 Ho 0.55778 0.21816 0.33666 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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