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RbMnAs2

Alexandria ALEX

Alex-ID: agm005750110 · Space group: C2/c (#15)

Basic Information

Formula
RbMnAs2
Alex-ID
agm005750110
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.43
ų
Cell a
6.0877
Å
Cell b
6.1929
Å
Cell c
7.5652
Å
α angle
101.56
°
β angle
113.73
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMnAs2
Rb
2.00 · 25.0%
Mn
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-40.6659
eV
Raw total energy
-40.6659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.2466
Total magnetisation
5.4385
μB

Additional Information

Prototype ID

ABC2_1856_spg15

Decomposition

Rb2As3 Rb(MnAs)2 MnAs

Computed at

2023-07-12 06:48:50.139849

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: agm005750110).

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 agm005750110
data_agm005750110
_cell_length_a     6.08771
_cell_length_b     6.19287
_cell_length_c     7.56518
_cell_angle_alpha  101.55759
_cell_angle_beta   113.72521
_cell_angle_gamma  60.13515
_cell_volume       226.43146
_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 0.08181 0.25000 0.66362 1.00000
  Rb2 Rb 0.91819 0.75000 0.33638 1.00000
  Mn1 Mn 0.74846 0.25000 0.99692 1.00000
  Mn2 Mn 0.25154 0.75000 0.00308 1.00000
  As1 As 0.78598 0.87270 0.82583 1.00000
  As2 As 0.53985 0.62730 0.82583 1.00000
  As3 As 0.21402 0.12730 0.17417 1.00000
  As4 As 0.46015 0.37270 0.17417 1.00000
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