Rb5(TcN3)2

Alexandria ALEX

Alex-ID: agm005673668 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Rb5(TcN3)2

Alex-ID

agm005673668

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

626.80

Å³

Cell a

6.7569

Cell b

6.7569

Cell c

15.3801

α angle

81.30

β angle

81.30

γ angle

65.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb5(TcN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0001

eV/atom

Formation energy

-0.3539

eV/atom

Corrected total energy

-155.7708

Raw total energy

-155.7708

Electronic Structure

Indirect band gap

0.3594

Direct band gap

0.4191

DOS at Fermi level

1.5078

Total magnetisation

2.1183

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

RbTcN2 Rb3TcN3 RbN3

Computed at

2023-06-21 19:19:21.551003

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: agm005673668).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673668
data_agm005673668
_cell_length_a     6.75688
_cell_length_b     6.75687
_cell_length_c     15.38014
_cell_angle_alpha  81.30160
_cell_angle_beta   81.30160
_cell_angle_gamma  65.14483
_cell_volume       626.80077
_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 0.67402 0.19935 0.99441 1.00000
  Rb2 Rb 0.80065 0.32598 0.50559 1.00000
  Rb3 Rb 0.32598 0.80065 0.00559 1.00000
  Rb4 Rb 0.19935 0.67402 0.49441 1.00000
  Rb5 Rb 0.79759 0.89707 0.71097 1.00000
  Rb6 Rb 0.10293 0.20241 0.78903 1.00000
  Rb7 Rb 0.20241 0.10293 0.28903 1.00000
  Rb8 Rb 0.89707 0.79759 0.21097 1.00000
  Rb9 Rb 0.40740 0.59260 0.75000 1.00000
  Rb10 Rb 0.59260 0.40740 0.25000 1.00000
  Tc1 Tc 0.37309 0.07824 0.57467 1.00000
  Tc2 Tc 0.92176 0.62691 0.92533 1.00000
  Tc3 Tc 0.62691 0.92176 0.42533 1.00000
  Tc4 Tc 0.07824 0.37309 0.07467 1.00000
  N1 N 0.15670 0.00383 0.62509 1.00000
  N2 N 0.99617 0.84330 0.87491 1.00000
  N3 N 0.84330 0.99617 0.37491 1.00000
  N4 N 0.00383 0.15670 0.12509 1.00000
  N5 N 0.40929 0.26075 0.63705 1.00000
  N6 N 0.73925 0.59071 0.86295 1.00000
  N7 N 0.59071 0.73925 0.36295 1.00000
  N8 N 0.26075 0.40929 0.13705 1.00000
  N9 N 0.64617 0.82076 0.55110 1.00000
  N10 N 0.17924 0.35383 0.94890 1.00000
  N11 N 0.35383 0.17924 0.44890 1.00000
  N12 N 0.82076 0.64617 0.05110 1.00000

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