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K4Te3N4

Alexandria ALEX

Alex-ID: agm005705688 · Space group: C2/m (#12)

Basic Information

Formula
K4Te3N4
Alex-ID
agm005705688
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.15
ų
Cell a
5.7957
Å
Cell b
6.9914
Å
Cell c
13.7865
Å
α angle
135.00
°
β angle
102.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Te3N4
K
4.00 · 36.4%
Te
3.00 · 27.3%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6642
eV/atom
Corrected total energy
-52.9497
eV
Raw total energy
-52.9497
eV

Electronic Structure

Indirect band gap
0.9171
eV
Direct band gap
0.9988
eV
DOS at Fermi level
-0.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_239_spg12

Decomposition

K4Te3N4

Computed at

2023-07-02 05:10:15.284386

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: agm005705688).

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 agm005705688
data_agm005705688
_cell_length_a     5.79568
_cell_length_b     6.99144
_cell_length_c     13.78655
_cell_angle_alpha  135.00117
_cell_angle_beta   102.13367
_cell_angle_gamma  90.00001
_cell_volume       377.14892
_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 0.78630 0.33171 0.57260 1.00000
  K2 K 0.21370 0.66829 0.42740 1.00000
  K3 K 0.57943 0.90707 0.15886 1.00000
  K4 K 0.42057 0.09293 0.84114 1.00000
  Te1 Te 0.83109 0.96001 0.66218 1.00000
  Te2 Te 0.16891 0.03999 0.33782 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  N1 N 0.60455 0.39531 0.20909 1.00000
  N2 N 0.40299 0.46664 0.80598 1.00000
  N3 N 0.39545 0.60469 0.79091 1.00000
  N4 N 0.59701 0.53336 0.19402 1.00000
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