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Rb4Te3N2

Alexandria ALEX

Alex-ID: agm005649749 · Space group: C2/c (#15)

Basic Information

Formula
Rb4Te3N2
Alex-ID
agm005649749
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
754.49
ų
Cell a
10.6059
Å
Cell b
10.6059
Å
Cell c
9.4744
Å
α angle
63.93
°
β angle
63.93
°
γ angle
54.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Te3N2
Rb
8.00 · 44.4%
Te
6.00 · 33.3%
N
4.00 · 22.2%

Energy & Stability

Energy above hull
0.6378
eV/atom
Formation energy
-0.1506
eV/atom
Corrected total energy
-61.1105
eV
Raw total energy
-61.1105
eV

Electronic Structure

Indirect band gap
0.0025
eV
Direct band gap
0.0025
eV
DOS at Fermi level
4.4111
Total magnetisation
7.8131
μB

Additional Information

Prototype ID

A2B3C4_1167_spg15

Decomposition

Rb2TeN2 RbTe

Computed at

2023-07-03 18:12:00.760971

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: agm005649749).

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 agm005649749
data_agm005649749
_cell_length_a     10.60589
_cell_length_b     10.60589
_cell_length_c     9.47444
_cell_angle_alpha  63.92536
_cell_angle_beta   63.92536
_cell_angle_gamma  54.53873
_cell_volume       754.48613
_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 0.75994 0.19241 0.52657 1.00000
  Rb2 Rb 0.80759 0.24006 0.97343 1.00000
  Rb3 Rb 0.24006 0.80759 0.47343 1.00000
  Rb4 Rb 0.19241 0.75994 0.02657 1.00000
  Rb5 Rb 0.24251 0.40864 0.66675 1.00000
  Rb6 Rb 0.59136 0.75749 0.83325 1.00000
  Rb7 Rb 0.75749 0.59136 0.33325 1.00000
  Rb8 Rb 0.40864 0.24251 0.16675 1.00000
  Te1 Te 0.17113 0.13046 0.07729 1.00000
  Te2 Te 0.86954 0.82887 0.42271 1.00000
  Te3 Te 0.82887 0.86954 0.92271 1.00000
  Te4 Te 0.13046 0.17113 0.57729 1.00000
  Te5 Te 0.49404 0.50596 0.75000 1.00000
  Te6 Te 0.50596 0.49404 0.25000 1.00000
  N1 N 0.96450 0.73605 0.60540 1.00000
  N2 N 0.26395 0.03550 0.89460 1.00000
  N3 N 0.03550 0.26395 0.39460 1.00000
  N4 N 0.73605 0.96450 0.10540 1.00000
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