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RbAc2(ReN3)2

Alexandria ALEX

Alex-ID: agm004576239 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbAc2(ReN3)2
Alex-ID
agm004576239
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
248.01
ų
Cell a
7.1446
Å
Cell b
6.4167
Å
Cell c
6.9592
Å
α angle
112.17
°
β angle
82.45
°
γ angle
63.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2(ReN3)2
Rb
1.00 · 9.1%
Ac
2.00 · 18.2%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.7836
eV/atom
Corrected total energy
-90.4152
eV
Raw total energy
-90.4152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_290_spg2

Decomposition

Ac2ReN4 Rb2ReN3 AcReN3 Re

Computed at

2022-06-24 12:57:16.556137

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: agm004576239).

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 agm004576239
data_agm004576239
_cell_length_a     7.14456
_cell_length_b     6.41667
_cell_length_c     6.95921
_cell_angle_alpha  112.17462
_cell_angle_beta   82.45056
_cell_angle_gamma  63.97751
_cell_volume       248.01048
_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
  Ac1 Ac 0.82455 0.37731 0.77690 1.00000
  Ac2 Ac 0.17545 0.62269 0.22310 1.00000
  Re1 Re 0.16274 0.78447 0.82207 1.00000
  Re2 Re 0.83726 0.21553 0.17793 1.00000
  N1 N 0.39680 0.71709 0.91241 1.00000
  N2 N 0.90897 0.46126 0.21546 1.00000
  N3 N 0.16035 0.87693 0.59989 1.00000
  N4 N 0.09103 0.53874 0.78454 1.00000
  N5 N 0.83965 0.12307 0.40011 1.00000
  N6 N 0.60320 0.28291 0.08759 1.00000
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