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RbAc2(MoN3)2

Alexandria ALEX

Alex-ID: agm004576211 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
RbAc2(MoN3)2
Alex-ID
agm004576211
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
249.04
ų
Cell a
7.0479
Å
Cell b
6.5258
Å
Cell c
7.0067
Å
α angle
114.66
°
β angle
85.28
°
γ angle
64.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2(MoN3)2
Rb
1.00 · 9.1%
Ac
2.00 · 18.2%
Mo
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2817
eV/atom
Formation energy
-0.7283
eV/atom
Corrected total energy
-86.5729
eV
Raw total energy
-86.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
4.6284
Total magnetisation
1.0625
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

Ac3MoN5 Ac2Mo2N5 Rb10(Mo2N5)3 AcMoN3

Computed at

2022-06-24 08:50:51.374209

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: agm004576211).

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 agm004576211
data_agm004576211
_cell_length_a     7.04786
_cell_length_b     6.52584
_cell_length_c     7.00669
_cell_angle_alpha  114.66313
_cell_angle_beta   85.27809
_cell_angle_gamma  64.02805
_cell_volume       249.04463
_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 0.81737 0.38849 0.78789 1.00000
  Ac2 Ac 0.18263 0.61151 0.21211 1.00000
  Mo1 Mo 0.17581 0.77764 0.81749 1.00000
  Mo2 Mo 0.82419 0.22236 0.18251 1.00000
  N1 N 0.39525 0.73171 0.94745 1.00000
  N2 N 0.90669 0.45739 0.19721 1.00000
  N3 N 0.16636 0.87587 0.60342 1.00000
  N4 N 0.09331 0.54261 0.80279 1.00000
  N5 N 0.83364 0.12413 0.39658 1.00000
  N6 N 0.60475 0.26829 0.05255 1.00000
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