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HoPu(NpSe2)2

Alexandria ALEX

Alex-ID: agm004826558 · Space group: P2/m (#10)

Basic Information

Formula
HoPu(NpSe2)2
Alex-ID
agm004826558
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
194.11
ų
Cell a
4.0687
Å
Cell b
7.1457
Å
Cell c
7.0686
Å
α angle
109.17
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPu(NpSe2)2
Ho
1.00 · 12.5%
Pu
1.00 · 12.5%
Np
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-1.3335
eV/atom
Corrected total energy
-69.4220
eV
Raw total energy
-69.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
26.6188
Total magnetisation
5.7334
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Np2Se3 Ho2Se3 Pu3Se4 Np2Se

Computed at

2023-01-29 08:25:12.150752

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: agm004826558).

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 agm004826558
data_agm004826558
_cell_length_a     4.06871
_cell_length_b     7.14569
_cell_length_c     7.06862
_cell_angle_alpha  109.17150
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.11362
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.24680 0.24634 1.00000
  Se2 Se 0.50000 0.75320 0.75366 1.00000
  Se3 Se 0.00000 0.24753 0.75099 1.00000
  Se4 Se 0.00000 0.75247 0.24901 1.00000
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