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RbPm2(TcN3)2

Alexandria ALEX

Alex-ID: agm004576249 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbPm2(TcN3)2
Alex-ID
agm004576249
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
226.06
ų
Cell a
6.7724
Å
Cell b
6.3577
Å
Cell c
6.8981
Å
α angle
115.09
°
β angle
84.35
°
γ angle
63.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPm2(TcN3)2
Rb
1.00 · 9.1%
Pm
2.00 · 18.2%
Tc
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
-0.6633
eV/atom
Corrected total energy
-86.2116
eV
Raw total energy
-86.2116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_278_spg12

Decomposition

RbN3 Rb3TcN3 PmTcN2 PmN

Computed at

2022-06-24 08:53:36.009270

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: agm004576249).

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 agm004576249
data_agm004576249
_cell_length_a     6.77243
_cell_length_b     6.35768
_cell_length_c     6.89810
_cell_angle_alpha  115.09435
_cell_angle_beta   84.35427
_cell_angle_gamma  63.84036
_cell_volume       226.05918
_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
  Pm1 Pm 0.82680 0.35463 0.78682 1.00000
  Pm2 Pm 0.17320 0.64537 0.21318 1.00000
  Tc1 Tc 0.15757 0.76994 0.81581 1.00000
  Tc2 Tc 0.84243 0.23006 0.18419 1.00000
  N1 N 0.41167 0.68081 0.89632 1.00000
  N2 N 0.94681 0.44575 0.19267 1.00000
  N3 N 0.15140 0.85591 0.59279 1.00000
  N4 N 0.05319 0.55425 0.80733 1.00000
  N5 N 0.84860 0.14409 0.40721 1.00000
  N6 N 0.58833 0.31919 0.10368 1.00000
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