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Nd4Ho3PuSe8

Alexandria ALEX

Alex-ID: agm004725136 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Ho3PuSe8
Alex-ID
agm004725136
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
405.57
ų
Cell a
8.2630
Å
Cell b
8.3553
Å
Cell c
8.2626
Å
α angle
119.63
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Ho3PuSe8
Nd
4.00 · 25.0%
Ho
3.00 · 18.8%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.7640
eV/atom
Corrected total energy
-103.3055
eV
Raw total energy
-103.3055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.2791
Total magnetisation
5.7488
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NdHoSe2 Nd3Ho2PuSe6

Computed at

2023-02-05 08:07:16.165994

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: agm004725136).

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 agm004725136
data_agm004725136
_cell_length_a     8.26300
_cell_length_b     8.35529
_cell_length_c     8.26262
_cell_angle_alpha  119.63442
_cell_angle_beta   120.00152
_cell_angle_gamma  90.00000
_cell_volume       405.57428
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.24714 0.73661 0.98945 1.00000
  Se2 Se 0.24716 0.73662 0.49432 1.00000
  Se3 Se 0.25538 0.26612 0.51076 1.00000
  Se4 Se 0.74230 0.73661 0.98945 1.00000
  Se5 Se 0.25770 0.26339 0.01055 1.00000
  Se6 Se 0.74462 0.73388 0.48924 1.00000
  Se7 Se 0.75284 0.26338 0.50568 1.00000
  Se8 Se 0.75286 0.26339 0.01055 1.00000
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