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La12Ho6Pu

Alexandria ALEX

Alex-ID: agm006117773 · Space group: R-3 (#148)

Basic Information

Formula
La12Ho6Pu
Alex-ID
agm006117773
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
655.66
ų
Cell a
9.6559
Å
Cell b
9.6559
Å
Cell c
9.6559
Å
α angle
110.84
°
β angle
110.84
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Ho6Pu
La
12.00 · 63.2%
Ho
6.00 · 31.6%
Pu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
0.0431
eV/atom
Corrected total energy
-100.1127
eV
Raw total energy
-100.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.2477
Total magnetisation
7.6118
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

La7Ho LaHo2 Pu

Computed at

2023-08-25 22:14:33.021797

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: agm006117773).

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 agm006117773
data_agm006117773
_cell_length_a     9.65588
_cell_length_b     9.65588
_cell_length_c     9.65588
_cell_angle_alpha  110.83664
_cell_angle_beta   110.83663
_cell_angle_gamma  110.83664
_cell_volume       655.66431
_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 0.37307 0.05790 0.58170 1.00000
  La2 La 0.05790 0.58170 0.37307 1.00000
  La3 La 0.58170 0.37307 0.05790 1.00000
  La4 La 0.62693 0.94210 0.41830 1.00000
  La5 La 0.94210 0.41830 0.62693 1.00000
  La6 La 0.41830 0.62693 0.94210 1.00000
  La7 La 0.10192 0.15425 0.74158 1.00000
  La8 La 0.25842 0.89808 0.84575 1.00000
  La9 La 0.84575 0.25842 0.89808 1.00000
  La10 La 0.89808 0.84575 0.25842 1.00000
  La11 La 0.74158 0.10192 0.15425 1.00000
  La12 La 0.15425 0.74158 0.10192 1.00000
  Ho1 Ho 0.21468 0.31633 0.46821 1.00000
  Ho2 Ho 0.68367 0.53179 0.78532 1.00000
  Ho3 Ho 0.53179 0.78532 0.68367 1.00000
  Ho4 Ho 0.78532 0.68367 0.53179 1.00000
  Ho5 Ho 0.31633 0.46821 0.21468 1.00000
  Ho6 Ho 0.46821 0.21468 0.31633 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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