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RbAc2(MnN3)2

Alexandria ALEX

Alex-ID: agm004576232 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbAc2(MnN3)2
Alex-ID
agm004576232
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.21
ų
Cell a
7.1387
Å
Cell b
6.6495
Å
Cell c
7.0348
Å
α angle
116.20
°
β angle
89.94
°
γ angle
57.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAc2(MnN3)2
Rb
1.00 · 9.1%
Ac
2.00 · 18.2%
Mn
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2641
eV/atom
Formation energy
-0.6502
eV/atom
Corrected total energy
-82.3906
eV
Raw total energy
-82.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.6028
Total magnetisation
1.0704
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

RbMnN2 Ac2MnN4

Computed at

2022-06-24 07:09:45.329963

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: agm004576232).

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 agm004576232
data_agm004576232
_cell_length_a     7.13866
_cell_length_b     6.64951
_cell_length_c     7.03482
_cell_angle_alpha  116.20368
_cell_angle_beta   89.94456
_cell_angle_gamma  57.60011
_cell_volume       240.21254
_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 0.80832 0.38347 0.80023 1.00000
  Ac2 Ac 0.19168 0.61653 0.19977 1.00000
  Mn1 Mn 0.11469 0.77141 0.82208 1.00000
  Mn2 Mn 0.88531 0.22859 0.17792 1.00000
  N1 N 0.37230 0.63658 0.86764 1.00000
  N2 N 0.00758 0.36459 0.13306 1.00000
  N3 N 0.07475 0.85178 0.62123 1.00000
  N4 N 0.99242 0.63541 0.86694 1.00000
  N5 N 0.92525 0.14822 0.37877 1.00000
  N6 N 0.62770 0.36342 0.13236 1.00000
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