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K2Np(BiTe3)2

Alexandria ALEX

Alex-ID: agm034667566 · Space group: C2/m (#12)

Basic Information

Formula
K2Np(BiTe3)2
Alex-ID
agm034667566
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.52
ų
Cell a
7.8150
Å
Cell b
7.8150
Å
Cell c
8.8728
Å
α angle
81.14
°
β angle
81.14
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Np(BiTe3)2
K
2.00 · 18.2%
Np
1.00 · 9.1%
Bi
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.6130
eV/atom
Corrected total energy
-48.4996
eV
Raw total energy
-48.4996
eV

Electronic Structure

Indirect band gap
0.1929
eV
Direct band gap
0.1949
eV
DOS at Fermi level
3.6628
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NpTe2 KBiTe2

Computed at

2024-10-14 04:31:00.354678

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: agm034667566).

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 agm034667566
data_agm034667566
_cell_length_a     7.81503
_cell_length_b     7.81503
_cell_length_c     8.87281
_cell_angle_alpha  81.13540
_cell_angle_beta   81.13540
_cell_angle_gamma  119.79437
_cell_volume       447.52485
_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 0.16965 0.83035 0.00000 1.00000
  K2 K 0.83035 0.16965 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.67042 0.32958 0.50000 1.00000
  Bi2 Bi 0.32958 0.67042 0.50000 1.00000
  Te1 Te 0.74850 0.74850 0.29526 1.00000
  Te2 Te 0.39801 0.07403 0.29221 1.00000
  Te3 Te 0.25150 0.25150 0.70474 1.00000
  Te4 Te 0.07403 0.39801 0.29221 1.00000
  Te5 Te 0.60199 0.92597 0.70779 1.00000
  Te6 Te 0.92597 0.60199 0.70779 1.00000
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