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La(Pr2Ho)6

Alexandria ALEX

Alex-ID: agm006115350 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La(Pr2Ho)6
Alex-ID
agm006115350
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
681.07
ų
Cell a
8.9423
Å
Cell b
8.9423
Å
Cell c
8.9423
Å
α angle
99.61
°
β angle
99.61
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pr2Ho)6
La
1.00 · 5.3%
Pr
12.00 · 63.2%
Ho
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1883
eV/atom
Formation energy
0.1863
eV/atom
Corrected total energy
-86.2657
eV
Raw total energy
-86.2657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.3217
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Pr2Ho7 Pr LaHo2

Computed at

2023-08-25 22:36:33.547586

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: agm006115350).

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 agm006115350
data_agm006115350
_cell_length_a     8.94229
_cell_length_b     8.94229
_cell_length_c     8.94229
_cell_angle_alpha  99.60538
_cell_angle_beta   99.60538
_cell_angle_gamma  99.60539
_cell_volume       681.07132
_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 0.00000 1.00000
  Pr1 Pr 0.75873 0.24127 0.50000 1.00000
  Pr2 Pr 0.35199 0.08056 0.35199 1.00000
  Pr3 Pr 0.35199 0.35199 0.08056 1.00000
  Pr4 Pr 0.91944 0.64801 0.64801 1.00000
  Pr5 Pr 0.64801 0.64801 0.91944 1.00000
  Pr6 Pr 0.64801 0.91944 0.64801 1.00000
  Pr7 Pr 0.50000 0.75873 0.24127 1.00000
  Pr8 Pr 0.24127 0.50000 0.75873 1.00000
  Pr9 Pr 0.24127 0.75873 0.50000 1.00000
  Pr10 Pr 0.50000 0.24127 0.75873 1.00000
  Pr11 Pr 0.75873 0.50000 0.24127 1.00000
  Pr12 Pr 0.08056 0.35199 0.35199 1.00000
  Ho1 Ho 0.90022 0.33643 0.90022 1.00000
  Ho2 Ho 0.90022 0.90022 0.33643 1.00000
  Ho3 Ho 0.33643 0.90022 0.90022 1.00000
  Ho4 Ho 0.09978 0.09978 0.66357 1.00000
  Ho5 Ho 0.09978 0.66357 0.09978 1.00000
  Ho6 Ho 0.66357 0.09978 0.09978 1.00000
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