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Cs2Te4N3

Alexandria ALEX

Alex-ID: agm005671546 · Space group: Cccm (#66)

Basic Information

Formula
Cs2Te4N3
Alex-ID
agm005671546
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
686.45
ų
Cell a
11.0522
Å
Cell b
11.0522
Å
Cell c
5.7314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
78.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Te4N3
Cs
4.00 · 22.2%
Te
8.00 · 44.4%
N
6.00 · 33.3%

Energy & Stability

Energy above hull
0.9814
eV/atom
Formation energy
0.4923
eV/atom
Corrected total energy
-67.4130
eV
Raw total energy
-67.4130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1246
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_1171_spg66

Decomposition

CsTeN2 Cs2Te5 TeN2

Computed at

2023-07-03 14:07:53.163089

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: agm005671546).

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 agm005671546
data_agm005671546
_cell_length_a     11.05222
_cell_length_b     11.05222
_cell_length_c     5.73137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  78.66911
_cell_volume       686.45061
_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
  Cs1 Cs 0.75594 0.45570 0.50000 1.00000
  Cs2 Cs 0.45570 0.75594 0.00000 1.00000
  Cs3 Cs 0.24406 0.54430 0.50000 1.00000
  Cs4 Cs 0.54430 0.24406 0.00000 1.00000
  Te1 Te 0.15248 0.95116 0.50000 1.00000
  Te2 Te 0.95116 0.15248 0.00000 1.00000
  Te3 Te 0.84752 0.04884 0.50000 1.00000
  Te4 Te 0.04884 0.84752 0.00000 1.00000
  Te5 Te 0.94179 0.62290 0.00000 1.00000
  Te6 Te 0.62290 0.94179 0.50000 1.00000
  Te7 Te 0.05821 0.37710 0.00000 1.00000
  Te8 Te 0.37710 0.05821 0.50000 1.00000
  N1 N 0.82496 0.17504 0.25000 1.00000
  N2 N 0.17504 0.82496 0.25000 1.00000
  N3 N 0.17504 0.82496 0.75000 1.00000
  N4 N 0.82496 0.17504 0.75000 1.00000
  N5 N 0.50000 0.50000 0.75000 1.00000
  N6 N 0.50000 0.50000 0.25000 1.00000
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