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Rb2Te4N3

Alexandria ALEX

Alex-ID: agm005671520 · Space group: C2/c (#15)

Basic Information

Formula
Rb2Te4N3
Alex-ID
agm005671520
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
637.32
ų
Cell a
13.7942
Å
Cell b
13.6943
Å
Cell c
13.6945
Å
α angle
55.68
°
β angle
32.44
°
γ angle
32.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Te4N3
Rb
4.00 · 22.2%
Te
8.00 · 44.4%
N
6.00 · 33.3%

Energy & Stability

Energy above hull
0.6394
eV/atom
Formation energy
0.1717
eV/atom
Corrected total energy
-73.6273
eV
Raw total energy
-73.6273
eV

Electronic Structure

Indirect band gap
0.0544
eV
Direct band gap
0.0853
eV
DOS at Fermi level
5.4195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1160_spg15

Decomposition

Rb2Te3 RbN6 TeN2

Computed at

2023-07-01 07:36:59.921247

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: agm005671520).

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 agm005671520
data_agm005671520
_cell_length_a     13.79418
_cell_length_b     13.69431
_cell_length_c     13.69447
_cell_angle_alpha  55.68102
_cell_angle_beta   32.43506
_cell_angle_gamma  32.43612
_cell_volume       637.32033
_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
  Rb1 Rb 0.79375 0.90191 0.45789 1.00000
  Rb2 Rb 0.70627 0.54210 0.09810 1.00000
  Rb3 Rb 0.20625 0.09809 0.54211 1.00000
  Rb4 Rb 0.29373 0.45790 0.90190 1.00000
  Te1 Te 0.62891 0.99083 0.00549 1.00000
  Te2 Te 0.87109 0.99450 0.00917 1.00000
  Te3 Te 0.37109 0.00917 0.99451 1.00000
  Te4 Te 0.12891 0.00550 0.99083 1.00000
  Te5 Te 0.76231 0.47042 0.37796 1.00000
  Te6 Te 0.73769 0.62204 0.52959 1.00000
  Te7 Te 0.23769 0.52958 0.62204 1.00000
  Te8 Te 0.26231 0.37796 0.47041 1.00000
  N1 N 0.75416 0.07040 0.21498 1.00000
  N2 N 0.74584 0.78502 0.92960 1.00000
  N3 N 0.24584 0.92960 0.78502 1.00000
  N4 N 0.25416 0.21498 0.07040 1.00000
  N5 N 0.25000 0.36294 0.63706 1.00000
  N6 N 0.75000 0.63706 0.36294 1.00000
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