Navigation

HEAS Data Platform · Materials Science Database

La5(HoPu)2

Alexandria ALEX

Alex-ID: agm009781114 · Space group: C2/m (#12)

Basic Information

Formula
La5(HoPu)2
Alex-ID
agm009781114
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.15
ų
Cell a
6.2785
Å
Cell b
6.2785
Å
Cell c
14.7808
Å
α angle
68.67
°
β angle
68.67
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(HoPu)2
La
5.00 · 55.6%
Ho
2.00 · 22.2%
Pu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-61.5255
eV
Raw total energy
-61.5255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
23.2002
Total magnetisation
-12.4345
μB

Additional Information

Prototype ID

A2B2C5_1087_spg12

Decomposition

La7Ho LaHo2 Pu

Computed at

2024-06-24 11:50:45.015424

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: agm009781114).

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 agm009781114
data_agm009781114
_cell_length_a     6.27847
_cell_length_b     6.27847
_cell_length_c     14.78083
_cell_angle_alpha  68.66697
_cell_angle_beta   68.66697
_cell_angle_gamma  33.45755
_cell_volume       297.14687
_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 0.32980 0.32980 0.17471 1.00000
  La2 La 0.67020 0.67020 0.82529 1.00000
  La3 La 0.54801 0.54801 0.27806 1.00000
  La4 La 0.45199 0.45199 0.72194 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.88609 0.88609 0.94861 1.00000
  Ho2 Ho 0.11391 0.11391 0.05139 1.00000
  Pu1 Pu 0.22741 0.22741 0.60470 1.00000
  Pu2 Pu 0.77259 0.77259 0.39530 1.00000
Get direct link