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K4Np3Te8

Alexandria ALEX

Alex-ID: agm005706314 · Space group: R-3m (#166)

Basic Information

Formula
K4Np3Te8
Alex-ID
agm005706314
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
640.48
ų
Cell a
9.1562
Å
Cell b
9.1562
Å
Cell c
10.2843
Å
α angle
63.57
°
β angle
63.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Np3Te8
K
4.00 · 26.7%
Np
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.7893
eV/atom
Corrected total energy
-80.2046
eV
Raw total energy
-80.2046
eV

Electronic Structure

Indirect band gap
0.0077
eV
Direct band gap
0.0296
eV
DOS at Fermi level
26.5517
Total magnetisation
8.9999
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

K2(NpTe2)3 K2NpTe3 NpTe3

Computed at

2023-06-29 18:27:17.918646

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: agm005706314).

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 agm005706314
data_agm005706314
_cell_length_a     9.15620
_cell_length_b     9.15620
_cell_length_c     10.28427
_cell_angle_alpha  63.56662
_cell_angle_beta   63.56662
_cell_angle_gamma  60.00004
_cell_volume       640.48490
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.35677 0.35677 0.92970 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.64323 0.64323 0.07030 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.22821 0.22821 0.31536 1.00000
  Te2 Te 0.19904 0.74897 0.30302 1.00000
  Te3 Te 0.74897 0.74897 0.30302 1.00000
  Te4 Te 0.74897 0.19904 0.30302 1.00000
  Te5 Te 0.77179 0.77179 0.68464 1.00000
  Te6 Te 0.80096 0.25103 0.69698 1.00000
  Te7 Te 0.25103 0.25103 0.69698 1.00000
  Te8 Te 0.25103 0.80096 0.69698 1.00000
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