KRbMnAs2O7

Alexandria ALEX

Alex-ID: agm010902249 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

KRbMnAs2O7

Alex-ID

agm010902249

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

929.76

Å³

Cell a

8.0544

Cell b

8.3669

Cell c

15.9308

α angle

60.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KRbMnAs2O7

4.00 · 8.3%

8.00 · 16.7%

28.00 · 58.3%

Energy & Stability

Energy above hull

0.0182

eV/atom

Formation energy

-1.9964

eV/atom

Corrected total energy

-316.8120

Raw total energy

-290.4244

Electronic Structure

Indirect band gap

2.4567

Direct band gap

2.4567

DOS at Fermi level

0.0000

Total magnetisation

20.0000

μB

Additional Information

Prototype ID

ABCD2E7_30_spg14

Decomposition

Rb2MnAs2O7 K2MnAs2O7

Computed at

2024-10-01 18:41:17.530193

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: agm010902249).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010902249
data_agm010902249
_cell_length_a     8.05440
_cell_length_b     8.36694
_cell_length_c     15.93077
_cell_angle_alpha  60.00125
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       929.76470
_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
  K1 K 0.52917 0.25335 0.11546 1.00000
  K2 K 0.02917 0.74665 0.38454 1.00000
  K3 K 0.47083 0.74665 0.88454 1.00000
  K4 K 0.97083 0.25335 0.61546 1.00000
  Rb1 Rb 0.80587 0.21775 0.38748 1.00000
  Rb2 Rb 0.69413 0.21775 0.88748 1.00000
  Rb3 Rb 0.19413 0.78225 0.61252 1.00000
  Rb4 Rb 0.30587 0.78225 0.11252 1.00000
  Mn1 Mn 0.52265 0.78729 0.37710 1.00000
  Mn2 Mn 0.47735 0.21271 0.62290 1.00000
  Mn3 Mn 0.97735 0.78729 0.87710 1.00000
  Mn4 Mn 0.02265 0.21271 0.12290 1.00000
  As1 As 0.69596 0.57019 0.60181 1.00000
  As2 As 0.80404 0.57019 0.10181 1.00000
  As3 As 0.78802 0.83724 0.19176 1.00000
  As4 As 0.71198 0.83724 0.69176 1.00000
  As5 As 0.19596 0.42981 0.89819 1.00000
  As6 As 0.30404 0.42981 0.39819 1.00000
  As7 As 0.21198 0.16276 0.80824 1.00000
  As8 As 0.28802 0.16276 0.30824 1.00000
  O1 O 0.48286 0.06783 0.32433 1.00000
  O2 O 0.11073 0.37920 0.44440 1.00000
  O3 O 0.88927 0.62080 0.55560 1.00000
  O4 O 0.83764 0.33527 0.16203 1.00000
  O5 O 0.38927 0.37920 0.94440 1.00000
  O6 O 0.53577 0.68697 0.52456 1.00000
  O7 O 0.66236 0.33527 0.66203 1.00000
  O8 O 0.61073 0.62080 0.05560 1.00000
  O9 O 0.16236 0.66473 0.83797 1.00000
  O10 O 0.51714 0.93217 0.67567 1.00000
  O11 O 0.46423 0.31303 0.47544 1.00000
  O12 O 0.26962 0.23009 0.69162 1.00000
  O13 O 0.35145 0.03593 0.89514 1.00000
  O14 O 0.03577 0.31303 0.97544 1.00000
  O15 O 0.32199 0.38624 0.29798 1.00000
  O16 O 0.73038 0.76991 0.30838 1.00000
  O17 O 0.96423 0.68697 0.02456 1.00000
  O18 O 0.23038 0.23009 0.19162 1.00000
  O19 O 0.76962 0.76991 0.80838 1.00000
  O20 O 0.67801 0.61376 0.70202 1.00000
  O21 O 0.14855 0.03593 0.39514 1.00000
  O22 O 0.85145 0.96407 0.60486 1.00000
  O23 O 0.98286 0.93217 0.17567 1.00000
  O24 O 0.64855 0.96407 0.10486 1.00000
  O25 O 0.01714 0.06783 0.82433 1.00000
  O26 O 0.33764 0.66473 0.33797 1.00000
  O27 O 0.82199 0.61376 0.20202 1.00000
  O28 O 0.17801 0.38624 0.79798 1.00000

Get direct link