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La3Ho(PuSe3)2

Alexandria ALEX

Alex-ID: agm039656239 · Space group: C2/m (#12)

Basic Information

Formula
La3Ho(PuSe3)2
Alex-ID
agm039656239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.75
ų
Cell a
9.4386
Å
Cell b
9.4386
Å
Cell c
8.4646
Å
α angle
76.62
°
β angle
103.38
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ho(PuSe3)2
La
3.00 · 25.0%
Ho
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.8030
eV/atom
Corrected total energy
-90.6046
eV
Raw total energy
-90.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
19.6909
Total magnetisation
11.6536
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La5PuSe6 Ho2Pu3Se5 LaSe

Computed at

2025-01-25 04:16:18

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: agm039656239).

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 agm039656239
data_agm039656239
_cell_length_a     9.43863
_cell_length_b     9.43863
_cell_length_c     8.46459
_cell_angle_alpha  76.62190
_cell_angle_beta   103.37810
_cell_angle_gamma  154.29332
_cell_volume       317.75274
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.16792 0.83208 0.33335 1.00000
  La3 La 0.83208 0.16792 0.66665 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.16623 0.83377 0.83356 1.00000
  Pu2 Pu 0.83377 0.16623 0.16644 1.00000
  Se1 Se 0.66139 0.33861 0.58864 1.00000
  Se2 Se 0.33033 0.66967 0.92412 1.00000
  Se3 Se 0.33861 0.66139 0.41136 1.00000
  Se4 Se 0.99832 0.00168 0.26271 1.00000
  Se5 Se 0.00168 0.99832 0.73729 1.00000
  Se6 Se 0.66967 0.33033 0.07588 1.00000
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