RbMnFe(AsO4)2

Alexandria ALEX

Alex-ID: agm010929029 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

RbMnFe(AsO4)2

Alex-ID

agm010929029

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

964.37

Å³

Cell a

10.1739

Cell b

10.1739

Cell c

9.4751

α angle

82.58

β angle

82.58

γ angle

89.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbMnFe(AsO4)2

4.00 · 7.7%

8.00 · 15.4%

32.00 · 61.5%

Energy & Stability

Energy above hull

0.0067

eV/atom

Formation energy

-1.9208

eV/atom

Corrected total energy

-370.1400

Raw total energy

-330.0113

Electronic Structure

Indirect band gap

1.5492

Direct band gap

1.5527

DOS at Fermi level

-0.0001

Total magnetisation

40.0000

μB

Additional Information

Prototype ID

ABCD2E8_18_spg9

Decomposition

RbMn3As3O11 Rb2MnAs2O7 Mn(FeO2)2 RbFeAs2O7

Computed at

2024-08-24 23:48:24.660316

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: agm010929029).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010929029
data_agm010929029
_cell_length_a     10.17389
_cell_length_b     10.17389
_cell_length_c     9.47508
_cell_angle_alpha  82.57581
_cell_angle_beta   82.57581
_cell_angle_gamma  89.24140
_cell_volume       964.36658
_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 0.55910 0.08635 0.21013 1.00000
  Rb2 Rb 0.94282 0.41656 0.28372 1.00000
  Rb3 Rb 0.08635 0.55910 0.71013 1.00000
  Rb4 Rb 0.41656 0.94282 0.78372 1.00000
  Mn1 Mn 0.19561 0.06393 0.12384 1.00000
  Mn2 Mn 0.46211 0.70563 0.45126 1.00000
  Mn3 Mn 0.06393 0.19561 0.62384 1.00000
  Mn4 Mn 0.70563 0.46211 0.95126 1.00000
  Fe1 Fe 0.29789 0.55387 0.04391 1.00000
  Fe2 Fe 0.92863 0.80657 0.38686 1.00000
  Fe3 Fe 0.55387 0.29789 0.54391 1.00000
  Fe4 Fe 0.80657 0.92863 0.88686 1.00000
  As1 As 0.06044 0.78763 0.02940 1.00000
  As2 As 0.57305 0.72544 0.08761 1.00000
  As3 As 0.29768 0.41618 0.40480 1.00000
  As4 As 0.21291 0.93341 0.48405 1.00000
  As5 As 0.78763 0.06044 0.52940 1.00000
  As6 As 0.72544 0.57305 0.58761 1.00000
  As7 As 0.41618 0.29768 0.90480 1.00000
  As8 As 0.93341 0.21291 0.98405 1.00000
  O1 O 0.35462 0.14921 0.98833 1.00000
  O2 O 0.02773 0.16960 0.11880 1.00000
  O3 O 0.18011 0.90461 0.00864 1.00000
  O4 O 0.43462 0.68147 0.01098 1.00000
  O5 O 0.83788 0.33868 0.04300 1.00000
  O6 O 0.68146 0.59784 0.09610 1.00000
  O7 O 0.27382 0.45643 0.22644 1.00000
  O8 O 0.25982 0.02149 0.31952 1.00000
  O9 O 0.96411 0.77526 0.19350 1.00000
  O10 O 0.52649 0.78546 0.24537 1.00000
  O11 O 0.42984 0.30560 0.40726 1.00000
  O12 O 0.14921 0.35462 0.48833 1.00000
  O13 O 0.63394 0.13071 0.50808 1.00000
  O14 O 0.33438 0.54891 0.48359 1.00000
  O15 O 0.08020 0.82696 0.47481 1.00000
  O16 O 0.81113 0.95361 0.40042 1.00000
  O17 O 0.16960 0.02773 0.61880 1.00000
  O18 O 0.90461 0.18011 0.50864 1.00000
  O19 O 0.68147 0.43462 0.51098 1.00000
  O20 O 0.33868 0.83788 0.54300 1.00000
  O21 O 0.86195 0.63619 0.46958 1.00000
  O22 O 0.59784 0.68146 0.59610 1.00000
  O23 O 0.45643 0.27382 0.72644 1.00000
  O24 O 0.02149 0.25982 0.81952 1.00000
  O25 O 0.77526 0.96411 0.69350 1.00000
  O26 O 0.78546 0.52649 0.74537 1.00000
  O27 O 0.30560 0.42984 0.90726 1.00000
  O28 O 0.13071 0.63394 0.00808 1.00000
  O29 O 0.54891 0.33438 0.98359 1.00000
  O30 O 0.82696 0.08020 0.97481 1.00000
  O31 O 0.95361 0.81113 0.90042 1.00000
  O32 O 0.63619 0.86195 0.96958 1.00000

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