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Rb5(TeN2)2

Alexandria ALEX

Alex-ID: agm005660029 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(TeN2)2
Alex-ID
agm005660029
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.34
ų
Cell a
7.0923
Å
Cell b
7.0923
Å
Cell c
10.1006
Å
α angle
66.35
°
β angle
66.35
°
γ angle
83.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(TeN2)2
Rb
5.00 · 45.5%
Te
2.00 · 18.2%
N
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
-0.5750
eV/atom
Corrected total energy
-49.2564
eV
Raw total energy
-49.2564
eV

Electronic Structure

Indirect band gap
0.0682
eV
Direct band gap
0.0769
eV
DOS at Fermi level
4.8158
Total magnetisation
1.0382
μB

Additional Information

Prototype ID

A2B4C5_1012_spg12

Decomposition

Rb2TeN2 Rb2Te RbN3

Computed at

2023-06-25 19:10:19.415661

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: agm005660029).

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 agm005660029
data_agm005660029
_cell_length_a     7.09234
_cell_length_b     7.09234
_cell_length_c     10.10058
_cell_angle_alpha  66.34586
_cell_angle_beta   66.34586
_cell_angle_gamma  83.95980
_cell_volume       425.34410
_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 0.30513 0.69554 0.25826 1.00000
  Rb2 Rb 0.69487 0.30446 0.74174 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.69554 0.30513 0.25826 1.00000
  Rb5 Rb 0.30446 0.69487 0.74174 1.00000
  Te1 Te 0.75344 0.75344 0.36306 1.00000
  Te2 Te 0.24656 0.24656 0.63694 1.00000
  N1 N 0.64626 0.64626 0.86981 1.00000
  N2 N 0.35374 0.35374 0.13019 1.00000
  N3 N 0.25717 0.25717 0.10831 1.00000
  N4 N 0.74283 0.74283 0.89169 1.00000
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