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RbCa(MnAs)4

Alexandria ALEX

Alex-ID: agm022123792 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
RbCa(MnAs)4
Alex-ID
agm022123792
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
198.67
ų
Cell a
3.8507
Å
Cell b
3.8507
Å
Cell c
13.3985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa(MnAs)4
Rb
1.00 · 10.0%
Ca
1.00 · 10.0%
Mn
4.00 · 40.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4216
eV/atom
Corrected total energy
-62.4621
eV
Raw total energy
-62.4621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.0242
Total magnetisation
8.0672
μB

Additional Information

Prototype ID

ABC4D4_3_spg123

Decomposition

Ca14MnAs11 Rb(MnAs)2 Mn MnAs

Computed at

2024-12-10 14:38:08

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: agm022123792).

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 agm022123792
data_agm022123792
_cell_length_a     3.85067
_cell_length_b     3.85067
_cell_length_c     13.39847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.66828
_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 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.77689 1.00000
  Mn2 Mn 0.50000 0.00000 0.77689 1.00000
  Mn3 Mn 0.00000 0.50000 0.22311 1.00000
  Mn4 Mn 0.50000 0.00000 0.22311 1.00000
  As1 As 0.50000 0.50000 0.66860 1.00000
  As2 As 0.50000 0.50000 0.33140 1.00000
  As3 As 0.00000 0.00000 0.88451 1.00000
  As4 As 0.00000 0.00000 0.11549 1.00000
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