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Cs4Pu3NpTe8

Alexandria ALEX

Alex-ID: agm045859554 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Pu3NpTe8
Alex-ID
agm045859554
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
658.76
ų
Cell a
10.3643
Å
Cell b
10.3643
Å
Cell c
10.3643
Å
α angle
53.04
°
β angle
53.04
°
γ angle
53.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Pu3NpTe8
Cs
4.00 · 25.0%
Pu
3.00 · 18.8%
Np
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.0583
eV/atom
Corrected total energy
-101.4283
eV
Raw total energy
-101.4283
eV

Electronic Structure

Indirect band gap
0.0031
eV
Direct band gap
0.0192
eV
DOS at Fermi level
50.5763
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

CsPuTe2 Cs3Pu(NpTe3)2

Computed at

2025-03-13 02:42:21

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: agm045859554).

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 agm045859554
data_agm045859554
_cell_length_a     10.36428
_cell_length_b     10.36428
_cell_length_c     10.36428
_cell_angle_alpha  53.03654
_cell_angle_beta   53.03654
_cell_angle_gamma  53.03654
_cell_volume       658.75904
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.22828 0.22828 0.73239 1.00000
  Te2 Te 0.73239 0.22828 0.22828 1.00000
  Te3 Te 0.27030 0.27030 0.27030 1.00000
  Te4 Te 0.22828 0.73239 0.22828 1.00000
  Te5 Te 0.77172 0.26761 0.77172 1.00000
  Te6 Te 0.72970 0.72970 0.72970 1.00000
  Te7 Te 0.26761 0.77172 0.77172 1.00000
  Te8 Te 0.77172 0.77172 0.26761 1.00000
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