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K3Nd2PuTe6

Alexandria ALEX

Alex-ID: agm004615607 · Space group: C2/m (#12)

Basic Information

Formula
K3Nd2PuTe6
Alex-ID
agm004615607
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.76
ų
Cell a
7.9917
Å
Cell b
7.9917
Å
Cell c
8.6426
Å
α angle
98.86
°
β angle
98.86
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Nd2PuTe6
K
3.00 · 25.0%
Nd
2.00 · 16.7%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-1.3027
eV/atom
Corrected total energy
-61.6660
eV
Raw total energy
-61.6660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.3367
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

KNdTe2 KPuTe2

Computed at

2022-06-27 14:29:55.482476

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: agm004615607).

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 agm004615607
data_agm004615607
_cell_length_a     7.99173
_cell_length_b     7.99173
_cell_length_c     8.64257
_cell_angle_alpha  98.86023
_cell_angle_beta   98.86023
_cell_angle_gamma  120.00459
_cell_volume       454.75942
_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 0.16762 0.83238 0.50000 1.00000
  K2 K 0.83238 0.16762 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.33356 0.66644 0.00000 1.00000
  Nd2 Nd 0.66644 0.33356 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92914 0.59894 0.78713 1.00000
  Te2 Te 0.74103 0.74103 0.21324 1.00000
  Te3 Te 0.07086 0.40106 0.21287 1.00000
  Te4 Te 0.59894 0.92914 0.78713 1.00000
  Te5 Te 0.25897 0.25897 0.78676 1.00000
  Te6 Te 0.40106 0.07086 0.21287 1.00000
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