Navigation

HEAS Data Platform · Materials Science Database

NdHo2(PuSe2)3

Alexandria ALEX

Alex-ID: agm033646432 · Space group: C2/m (#12)

Basic Information

Formula
NdHo2(PuSe2)3
Alex-ID
agm033646432
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.82
ų
Cell a
7.1286
Å
Cell b
7.1286
Å
Cell c
7.1952
Å
α angle
80.48
°
β angle
99.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo2(PuSe2)3
Nd
1.00 · 8.3%
Ho
2.00 · 16.7%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.6657
eV/atom
Corrected total energy
-97.8568
eV
Raw total energy
-97.8568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
26.6148
Total magnetisation
17.6074
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Nd3Ho2PuSe6 Nd2PuSe3 Ho2Pu3Se5

Computed at

2025-01-07 00:43:29

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: agm033646432).

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 agm033646432
data_agm033646432
_cell_length_a     7.12858
_cell_length_b     7.12858
_cell_length_c     7.19520
_cell_angle_alpha  80.47765
_cell_angle_beta   99.52235
_cell_angle_gamma  60.00068
_cell_volume       298.81798
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33239 0.33239 0.50000 1.00000
  Ho2 Ho 0.66761 0.66761 0.50000 1.00000
  Pu1 Pu 0.16310 0.16310 0.00000 1.00000
  Pu2 Pu 0.83690 0.83690 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.42480 0.91686 0.74881 1.00000
  Se2 Se 0.26052 0.73948 0.25502 1.00000
  Se3 Se 0.57520 0.08314 0.25119 1.00000
  Se4 Se 0.08314 0.57520 0.74881 1.00000
  Se5 Se 0.73948 0.26052 0.74498 1.00000
  Se6 Se 0.91686 0.42480 0.25119 1.00000
Get direct link