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Sr2MnIO6

Alexandria ALEX

Alex-ID: agm004953151 · Space group: R-3 (#148)

Basic Information

Formula
Sr2MnIO6
Alex-ID
agm004953151
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
138.16
ų
Cell a
5.8325
Å
Cell b
5.8368
Å
Cell c
5.7747
Å
α angle
59.57
°
β angle
59.66
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MnIO6
Sr
2.00 · 20.0%
Mn
1.00 · 10.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-2.1575
eV/atom
Corrected total energy
-65.4227
eV
Raw total energy
-59.5281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
2.3169
Total magnetisation
4.2428
μB

Additional Information

Prototype ID

ABC2D6_468_spg2

Decomposition

Sr5(IO6)2 Mn2O3 SrMnIO2 I

Computed at

2022-07-30 18:13:17.949771

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: agm004953151).

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 agm004953151
data_agm004953151
_cell_length_a     5.83253
_cell_length_b     5.83684
_cell_length_c     5.77471
_cell_angle_alpha  59.56876
_cell_angle_beta   59.65524
_cell_angle_gamma  59.97074
_cell_volume       138.16009
_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
  Sr1 Sr 0.56614 0.56624 0.30392 1.00000
  Sr2 Sr 0.06618 0.06613 0.79904 1.00000
  Mn1 Mn 0.81617 0.81618 0.55147 1.00000
  I1 I 0.31616 0.31616 0.05152 1.00000
  O1 O 0.55899 0.13599 0.29566 1.00000
  O2 O 0.13302 0.01198 0.30501 1.00000
  O3 O 0.01385 0.55959 0.29544 1.00000
  O4 O 0.49930 0.62032 0.79809 1.00000
  O5 O 0.61844 0.07268 0.80765 1.00000
  O6 O 0.07334 0.49634 0.80739 1.00000
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