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Ac4NdPu3Se8

Alexandria ALEX

Alex-ID: agm004725005 · Space group: R-3m (#166)

Basic Information

Formula
Ac4NdPu3Se8
Alex-ID
agm004725005
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.03
ų
Cell a
8.6145
Å
Cell b
8.6777
Å
Cell c
8.6147
Å
α angle
119.76
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NdPu3Se8
Ac
4.00 · 25.0%
Nd
1.00 · 6.3%
Pu
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-1.7285
eV/atom
Corrected total energy
-119.7820
eV
Raw total energy
-119.7820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.8582
Total magnetisation
17.7855
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac2PuSe3 NdPu2Se3 AcSe

Computed at

2023-02-05 08:15:57.212888

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: agm004725005).

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 agm004725005
data_agm004725005
_cell_length_a     8.61447
_cell_length_b     8.67766
_cell_length_c     8.61475
_cell_angle_alpha  119.75823
_cell_angle_beta   119.99896
_cell_angle_gamma  90.00000
_cell_volume       457.02852
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24527 0.73074 0.98569 1.00000
  Se2 Se 0.24518 0.73087 0.49036 1.00000
  Se3 Se 0.25740 0.27195 0.51479 1.00000
  Se4 Se 0.74042 0.73074 0.98569 1.00000
  Se5 Se 0.25958 0.26926 0.01431 1.00000
  Se6 Se 0.74260 0.72805 0.48521 1.00000
  Se7 Se 0.75482 0.26913 0.50964 1.00000
  Se8 Se 0.75473 0.26926 0.01431 1.00000
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