RbMn2InFeGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010273447 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

RbMn2InFeGe3(O5F)2

Alex-ID

agm010273447

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

311.30

Å³

Cell a

5.6849

Cell b

5.6864

Cell c

11.2845

α angle

94.85

β angle

94.86

γ angle

120.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbMn2InFeGe3(O5F)2

1.00 · 5.0%

2.00 · 10.0%

1.00 · 5.0%

3.00 · 15.0%

10.00 · 50.0%

2.00 · 10.0%

Energy & Stability

Energy above hull

0.0213

eV/atom

Formation energy

-2.2132

eV/atom

Corrected total energy

-141.0788

Raw total energy

-127.9612

Electronic Structure

Indirect band gap

1.1780

Direct band gap

1.2096

DOS at Fermi level

-0.0079

Total magnetisation

13.9790

μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

MnGeO3 MnFe(GeO3)2 Rb4Ge9O20 In2O3 RbMnF3 Fe2GeO4

Computed at

2024-11-05 19:53:21.350515

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: agm010273447).

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 agm010273447
data_agm010273447
_cell_length_a     5.68488
_cell_length_b     5.68638
_cell_length_c     11.28453
_cell_angle_alpha  94.85363
_cell_angle_beta   94.85624
_cell_angle_gamma  120.01767
_cell_volume       311.29955
_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 0.49856 0.50431 0.00234 1.00000
  Mn1 Mn 0.00845 0.00112 0.49574 1.00000
  Mn2 Mn 0.33088 0.66985 0.49552 1.00000
  In1 In 0.90515 0.24434 0.22936 1.00000
  Fe1 Fe 0.67153 0.32580 0.49783 1.00000
  Ge1 Ge 0.24104 0.91067 0.22676 1.00000
  Ge2 Ge 0.08469 0.75684 0.76368 1.00000
  Ge3 Ge 0.74932 0.08678 0.76305 1.00000
  O1 O 0.94388 0.91518 0.17260 1.00000
  O2 O 0.95696 0.96188 0.82910 1.00000
  O3 O 0.19566 0.58965 0.17055 1.00000
  O4 O 0.51981 0.16409 0.16716 1.00000
  O5 O 0.92153 0.44275 0.82663 1.00000
  O6 O 0.43972 0.92608 0.82938 1.00000
  O7 O 0.96742 0.30418 0.41677 1.00000
  O8 O 0.30187 0.96550 0.39141 1.00000
  O9 O 0.03875 0.71032 0.60670 1.00000
  O10 O 0.69578 0.02670 0.60613 1.00000
  F1 F 0.63816 0.63140 0.41177 1.00000
  F2 F 0.39084 0.36257 0.59752 1.00000

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