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Rb4PaMo3N8

Alexandria ALEX

Alex-ID: agm050414082 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4PaMo3N8
Alex-ID
agm050414082
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
244.68
ų
Cell a
7.6199
Å
Cell b
7.6199
Å
Cell c
7.6199
Å
α angle
50.76
°
β angle
50.76
°
γ angle
50.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PaMo3N8
Rb
4.00 · 25.0%
Pa
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3433
eV/atom
Formation energy
-0.4654
eV/atom
Corrected total energy
-116.9284
eV
Raw total energy
-116.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6399
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

RbMoN2 Rb10(Mo2N5)3 Pa7N12 Mo

Computed at

2024-10-15 07:31:03.887717

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: agm050414082).

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 agm050414082
data_agm050414082
_cell_length_a     7.61988
_cell_length_b     7.61988
_cell_length_c     7.61988
_cell_angle_alpha  50.76217
_cell_angle_beta   50.76217
_cell_angle_gamma  50.76217
_cell_volume       244.67867
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.22828 0.70271 0.22828 1.00000
  N2 N 0.70271 0.22828 0.22828 1.00000
  N3 N 0.27956 0.27956 0.27956 1.00000
  N4 N 0.22828 0.22828 0.70271 1.00000
  N5 N 0.77172 0.77172 0.29729 1.00000
  N6 N 0.72044 0.72044 0.72044 1.00000
  N7 N 0.29729 0.77172 0.77172 1.00000
  N8 N 0.77172 0.29729 0.77172 1.00000
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