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Rb4Te3N4

Alexandria ALEX

Alex-ID: agm005705666 · Space group: C2/m (#12)

Basic Information

Formula
Rb4Te3N4
Alex-ID
agm005705666
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.40
ų
Cell a
5.9731
Å
Cell b
7.2676
Å
Cell c
14.0304
Å
α angle
134.78
°
β angle
102.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Te3N4
Rb
4.00 · 36.4%
Te
3.00 · 27.3%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.6572
eV/atom
Corrected total energy
-52.3343
eV
Raw total energy
-52.3343
eV

Electronic Structure

Indirect band gap
0.8265
eV
Direct band gap
0.8887
eV
DOS at Fermi level
-0.1655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_239_spg12

Decomposition

Rb2Te3 Rb2TeN2 RbN6

Computed at

2023-07-02 02:19:41.789425

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: agm005705666).

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 agm005705666
data_agm005705666
_cell_length_a     5.97310
_cell_length_b     7.26755
_cell_length_c     14.03043
_cell_angle_alpha  134.78237
_cell_angle_beta   102.29014
_cell_angle_gamma  90.00001
_cell_volume       412.40427
_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 0.78640 0.32932 0.57280 1.00000
  Rb2 Rb 0.21360 0.67068 0.42720 1.00000
  Rb3 Rb 0.57344 0.91701 0.14687 1.00000
  Rb4 Rb 0.42656 0.08299 0.85313 1.00000
  Te1 Te 0.83537 0.96736 0.67075 1.00000
  Te2 Te 0.16463 0.03263 0.32925 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
  N1 N 0.61565 0.45773 0.23129 1.00000
  N2 N 0.39337 0.41426 0.78673 1.00000
  N3 N 0.38435 0.54227 0.76871 1.00000
  N4 N 0.60663 0.58574 0.21327 1.00000
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