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Rb6MoN4

Alexandria ALEX

Alex-ID: agm005248909 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Rb6MoN4
Alex-ID
agm005248909
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
527.03
ų
Cell a
8.5486
Å
Cell b
8.5486
Å
Cell c
7.2118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6MoN4
Rb
12.00 · 54.5%
Mo
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.2752
eV/atom
Formation energy
-0.0839
eV/atom
Corrected total energy
-98.7387
eV
Raw total energy
-98.7387
eV

Electronic Structure

Indirect band gap
0.3294
eV
Direct band gap
0.3294
eV
DOS at Fermi level
-0.0906
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_0_spg137

Decomposition

Rb10(Mo2N5)3 Rb RbN3

Computed at

2023-05-09 02:29:50.131127

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: agm005248909).

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 agm005248909
data_agm005248909
_cell_length_a     8.54861
_cell_length_b     8.54861
_cell_length_c     7.21176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.02698
_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 0.70241 1.00000
  Rb2 Rb 0.00000 0.50000 0.79759 1.00000
  Rb3 Rb 0.00000 0.50000 0.29759 1.00000
  Rb4 Rb 0.50000 0.00000 0.20241 1.00000
  Rb5 Rb 0.20487 0.20487 0.50000 1.00000
  Rb6 Rb 0.79513 0.79513 0.50000 1.00000
  Rb7 Rb 0.70487 0.70487 0.00000 1.00000
  Rb8 Rb 0.29513 0.29513 0.00000 1.00000
  Rb9 Rb 0.20487 0.79513 0.50000 1.00000
  Rb10 Rb 0.79513 0.20487 0.50000 1.00000
  Rb11 Rb 0.70487 0.29513 0.00000 1.00000
  Rb12 Rb 0.29513 0.70487 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.31034 0.35652 1.00000
  N2 N 0.50000 0.68966 0.35652 1.00000
  N3 N 0.00000 0.81034 0.14348 1.00000
  N4 N 0.00000 0.18966 0.14348 1.00000
  N5 N 0.31034 0.50000 0.64348 1.00000
  N6 N 0.68966 0.50000 0.64348 1.00000
  N7 N 0.81034 0.00000 0.85652 1.00000
  N8 N 0.18966 0.00000 0.85652 1.00000
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