Navigation

HEAS Data Platform · Materials Science Database

RbMn2ZnInGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010264384 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbMn2ZnInGe3(O5F)2
Alex-ID
agm010264384
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
309.97
ų
Cell a
5.6667
Å
Cell b
5.6642
Å
Cell c
11.3026
Å
α angle
94.80
°
β angle
95.15
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMn2ZnInGe3(O5F)2
Rb
1.00 · 5.0%
Mn
2.00 · 10.0%
Zn
1.00 · 5.0%
In
1.00 · 5.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-2.2038
eV/atom
Corrected total energy
-133.7065
eV
Raw total energy
-123.3219
eV

Electronic Structure

Indirect band gap
1.1873
eV
Direct band gap
1.2380
eV
DOS at Fermi level
-0.0069
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

Zn2GeO4 MnGeO3 Rb4Ge9O20 In2O3 RbMnF3 In2Ge2O7

Computed at

2024-12-03 14:01:30

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: agm010264384).

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 agm010264384
data_agm010264384
_cell_length_a     5.66668
_cell_length_b     5.66418
_cell_length_c     11.30257
_cell_angle_alpha  94.79754
_cell_angle_beta   95.14521
_cell_angle_gamma  119.83005
_cell_volume       309.97273
_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 0.49768 0.50506 0.00075 1.00000
  Mn1 Mn 0.00955 0.00148 0.49680 1.00000
  Mn2 Mn 0.33099 0.66478 0.49770 1.00000
  Zn1 Zn 0.66581 0.31484 0.49259 1.00000
  In1 In 0.90638 0.24524 0.22950 1.00000
  Ge1 Ge 0.24361 0.91157 0.22730 1.00000
  Ge2 Ge 0.08247 0.75815 0.76278 1.00000
  Ge3 Ge 0.74711 0.09054 0.76248 1.00000
  O1 O 0.94310 0.91287 0.17383 1.00000
  O2 O 0.95473 0.96367 0.82817 1.00000
  O3 O 0.20037 0.59026 0.17206 1.00000
  O4 O 0.51985 0.16570 0.16721 1.00000
  O5 O 0.92202 0.44613 0.82740 1.00000
  O6 O 0.43867 0.93011 0.82900 1.00000
  O7 O 0.96654 0.30396 0.41647 1.00000
  O8 O 0.30673 0.96884 0.39241 1.00000
  O9 O 0.03717 0.70722 0.60618 1.00000
  O10 O 0.69532 0.03159 0.60557 1.00000
  F1 F 0.63988 0.62664 0.41349 1.00000
  F2 F 0.39200 0.36136 0.59831 1.00000
Get direct link