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K3Pu2NpTe6

Alexandria ALEX

Alex-ID: agm036664256 · Space group: C2/m (#12)

Basic Information

Formula
K3Pu2NpTe6
Alex-ID
agm036664256
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.61
ų
Cell a
10.7525
Å
Cell b
10.7525
Å
Cell c
9.7354
Å
α angle
72.10
°
β angle
72.10
°
γ angle
24.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pu2NpTe6
K
3.00 · 25.0%
Pu
2.00 · 16.7%
Np
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.0494
eV/atom
Corrected total energy
-76.3541
eV
Raw total energy
-76.3541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
36.3892
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3Pu2NpTe6

Computed at

2024-11-07 20:53:26.363931

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: agm036664256).

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 agm036664256
data_agm036664256
_cell_length_a     10.75246
_cell_length_b     10.75246
_cell_length_c     9.73539
_cell_angle_alpha  72.10022
_cell_angle_beta   72.10022
_cell_angle_gamma  24.53178
_cell_volume       443.61201
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  K2 K 0.16765 0.16765 0.16614 1.00000
  K3 K 0.83235 0.83235 0.83386 1.00000
  Pu1 Pu 0.16693 0.16693 0.66550 1.00000
  Pu2 Pu 0.83307 0.83307 0.33450 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.65614 0.65614 0.89532 1.00000
  Te2 Te 0.32448 0.32448 0.56130 1.00000
  Te3 Te 0.34386 0.34386 0.10468 1.00000
  Te4 Te 0.99185 0.99185 0.22493 1.00000
  Te5 Te 0.00815 0.00815 0.77507 1.00000
  Te6 Te 0.67552 0.67552 0.43870 1.00000
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