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RbBa3(MnAs)8

Alexandria ALEX

Alex-ID: agm021029652 · Space group: P-1 (#2)

Basic Information

Formula
RbBa3(MnAs)8
Alex-ID
agm021029652
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
416.62
ų
Cell a
7.4000
Å
Cell b
7.7889
Å
Cell c
9.2252
Å
α angle
102.19
°
β angle
117.98
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa3(MnAs)8
Rb
1.00 · 5.0%
Ba
3.00 · 15.0%
Mn
8.00 · 40.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.4899
eV/atom
Corrected total energy
-127.0872
eV
Raw total energy
-127.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
14.3320
Total magnetisation
15.4772
μB

Additional Information

Prototype ID

AB3C8D8_1_spg2

Decomposition

Ba(MnAs)3 Rb(MnAs)2 BaAs Mn

Computed at

2024-10-14 09:50:58.989042

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: agm021029652).

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 agm021029652
data_agm021029652
_cell_length_a     7.40002
_cell_length_b     7.78886
_cell_length_c     9.22517
_cell_angle_alpha  102.19081
_cell_angle_beta   117.98227
_cell_angle_gamma  105.25150
_cell_volume       416.62273
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.49041 0.24504 0.49026 1.00000
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50959 0.75496 0.50974 1.00000
  Mn1 Mn 0.12217 0.93685 0.62408 1.00000
  Mn2 Mn 0.12505 0.43764 0.62476 1.00000
  Mn3 Mn 0.62608 0.18929 0.12602 1.00000
  Mn4 Mn 0.62669 0.68689 0.12473 1.00000
  Mn5 Mn 0.87783 0.06315 0.37592 1.00000
  Mn6 Mn 0.87495 0.56236 0.37524 1.00000
  Mn7 Mn 0.37331 0.31311 0.87527 1.00000
  Mn8 Mn 0.37392 0.81071 0.87398 1.00000
  As1 As 0.03196 0.83561 0.32355 1.00000
  As2 As 0.03443 0.34292 0.32614 1.00000
  As3 As 0.52707 0.08988 0.82137 1.00000
  As4 As 0.52932 0.58438 0.82104 1.00000
  As5 As 0.96804 0.16439 0.67645 1.00000
  As6 As 0.96557 0.65708 0.67386 1.00000
  As7 As 0.47068 0.41562 0.17896 1.00000
  As8 As 0.47293 0.91012 0.17863 1.00000
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