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K3Np2UTe6

Alexandria ALEX

Alex-ID: agm040554740 · Space group: C2/m (#12)

Basic Information

Formula
K3Np2UTe6
Alex-ID
agm040554740
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.94
ų
Cell a
7.8520
Å
Cell b
7.8520
Å
Cell c
8.6588
Å
α angle
81.33
°
β angle
98.67
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Np2UTe6
K
3.00 · 25.0%
Np
2.00 · 16.7%
U
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.8797
eV/atom
Corrected total energy
-69.8830
eV
Raw total energy
-69.8830
eV

Electronic Structure

Indirect band gap
0.0192
eV
Direct band gap
0.0446
eV
DOS at Fermi level
27.2038
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

K2UTe3 K4Np3UTe8 K2(UTe2)3 U2Te

Computed at

2024-12-05 09:29:28

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: agm040554740).

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 agm040554740
data_agm040554740
_cell_length_a     7.85197
_cell_length_b     7.85197
_cell_length_c     8.65880
_cell_angle_alpha  81.33205
_cell_angle_beta   98.66795
_cell_angle_gamma  60.02249
_cell_volume       440.93645
_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 0.16715 0.16715 0.50000 1.00000
  K2 K 0.83285 0.83285 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.33334 0.33334 0.00000 1.00000
  Np2 Np 0.66666 0.66666 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.40127 0.92989 0.21082 1.00000
  Te2 Te 0.26090 0.73910 0.78910 1.00000
  Te3 Te 0.59873 0.07011 0.78918 1.00000
  Te4 Te 0.07011 0.59873 0.21082 1.00000
  Te5 Te 0.73910 0.26090 0.21090 1.00000
  Te6 Te 0.92989 0.40127 0.78918 1.00000
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