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Ho3Er2PuSe6

Alexandria ALEX

Alex-ID: agm044306601 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Er2PuSe6
Alex-ID
agm044306601
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.29
ų
Cell a
9.0950
Å
Cell b
9.0950
Å
Cell c
8.1409
Å
α angle
76.88
°
β angle
103.12
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Er2PuSe6
Ho
3.00 · 25.0%
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.6986
eV/atom
Corrected total energy
-78.5195
eV
Raw total energy
-78.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.8406
Total magnetisation
5.9988
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ho4ErPu3Se8 HoEr4Se5 Ho4ErSe5

Computed at

2024-12-23 14:40:14

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: agm044306601).

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 agm044306601
data_agm044306601
_cell_length_a     9.09500
_cell_length_b     9.09500
_cell_length_c     8.14090
_cell_angle_alpha  76.88120
_cell_angle_beta   103.11880
_cell_angle_gamma  154.27188
_cell_volume       284.29429
_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
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16298 0.83702 0.32827 1.00000
  Ho3 Ho 0.83702 0.16298 0.67173 1.00000
  Er1 Er 0.83565 0.16435 0.16483 1.00000
  Er2 Er 0.16435 0.83565 0.83517 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.32999 0.67001 0.91565 1.00000
  Se2 Se 0.66841 0.33159 0.58487 1.00000
  Se3 Se 0.67001 0.32999 0.08435 1.00000
  Se4 Se 0.00075 0.99925 0.74547 1.00000
  Se5 Se 0.99925 0.00075 0.25453 1.00000
  Se6 Se 0.33159 0.66841 0.41513 1.00000
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