Navigation

HEAS Data Platform · Materials Science Database

HoEr2(PuSe2)3

Alexandria ALEX

Alex-ID: agm034304702 · Space group: C2/m (#12)

Basic Information

Formula
HoEr2(PuSe2)3
Alex-ID
agm034304702
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.85
ų
Cell a
9.1538
Å
Cell b
9.1538
Å
Cell c
8.2056
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoEr2(PuSe2)3
Ho
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-1.6436
eV/atom
Corrected total energy
-97.3674
eV
Raw total energy
-97.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
27.3531
Total magnetisation
17.6198
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Ho4ErPu3Se8 Er3Pu5Se8 ErPuSe2

Computed at

2025-01-25 05:05:03

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: agm034304702).

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 agm034304702
data_agm034304702
_cell_length_a     9.15381
_cell_length_b     9.15381
_cell_length_c     8.20557
_cell_angle_alpha  77.05653
_cell_angle_beta   102.94347
_cell_angle_gamma  154.23730
_cell_volume       290.85004
_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
  Er1 Er 0.16785 0.83215 0.33439 1.00000
  Er2 Er 0.83215 0.16785 0.66561 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83489 0.16511 0.16727 1.00000
  Pu3 Pu 0.16511 0.83489 0.83273 1.00000
  Se1 Se 0.66655 0.33345 0.57698 1.00000
  Se2 Se 0.33254 0.66746 0.91133 1.00000
  Se3 Se 0.33345 0.66655 0.42302 1.00000
  Se4 Se 0.99678 0.00322 0.74393 1.00000
  Se5 Se 0.00322 0.99678 0.25607 1.00000
  Se6 Se 0.66746 0.33254 0.08867 1.00000
Get direct link