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RbBa2(TcN3)2

Alexandria ALEX

Alex-ID: agm004576243 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbBa2(TcN3)2
Alex-ID
agm004576243
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
247.59
ų
Cell a
7.5013
Å
Cell b
6.4750
Å
Cell c
6.5274
Å
α angle
114.33
°
β angle
87.14
°
γ angle
63.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2(TcN3)2
Rb
1.00 · 9.1%
Ba
2.00 · 18.2%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-77.7389
eV
Raw total energy
-77.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0699
eV
DOS at Fermi level
2.8335
Total magnetisation
1.0310
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

BaTcN2 Ba2TcN3 Rb3TcN3 RbN3

Computed at

2022-06-24 10:44:35.763659

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: agm004576243).

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 agm004576243
data_agm004576243
_cell_length_a     7.50125
_cell_length_b     6.47499
_cell_length_c     6.52740
_cell_angle_alpha  114.33266
_cell_angle_beta   87.13976
_cell_angle_gamma  63.47227
_cell_volume       247.59391
_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 0.50000 0.00000 0.50000 1.00000
  Ba1 Ba 0.82542 0.43963 0.74813 1.00000
  Ba2 Ba 0.17458 0.56037 0.25187 1.00000
  Tc1 Tc 0.18319 0.81261 0.83438 1.00000
  Tc2 Tc 0.81681 0.18739 0.16562 1.00000
  N1 N 0.39139 0.76588 0.96722 1.00000
  N2 N 0.84911 0.46440 0.29676 1.00000
  N3 N 0.17567 0.94497 0.64404 1.00000
  N4 N 0.15089 0.53560 0.70324 1.00000
  N5 N 0.82433 0.05503 0.35596 1.00000
  N6 N 0.60861 0.23412 0.03278 1.00000
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