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Sr3Mg2MnO9

Alexandria ALEX

Alex-ID: agm011652005 · Space group: R3m (#160)

Basic Information

Formula
Sr3Mg2MnO9
Alex-ID
agm011652005
Elements
4
Sites
15
Space group
R3m (#160)
Crystal system
trigonal
Volume
197.42
ų
Cell a
8.2157
Å
Cell b
8.2157
Å
Cell c
8.2157
Å
α angle
38.99
°
β angle
38.99
°
γ angle
38.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mg2MnO9
Sr
3.00 · 20.0%
Mg
2.00 · 13.3%
Mn
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.2348
eV/atom
Formation energy
-2.3512
eV/atom
Corrected total energy
-97.3185
eV
Raw total energy
-89.3170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
6.5133
Total magnetisation
7.0267
μB

Additional Information

Prototype ID

AB2C3D9_5_spg160

Decomposition

Sr3MgMnO6 Sr7Mn4O15 SrO3 MgO

Computed at

2024-06-24 11:35:47.194633

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: agm011652005).

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 agm011652005
data_agm011652005
_cell_length_a     8.21570
_cell_length_b     8.21570
_cell_length_c     8.21570
_cell_angle_alpha  38.99035
_cell_angle_beta   38.99035
_cell_angle_gamma  38.99035
_cell_volume       197.42473
_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 0.98932 0.98932 0.98932 1.00000
  Sr2 Sr 0.76708 0.76708 0.76708 1.00000
  Sr3 Sr 0.21190 0.21190 0.21190 1.00000
  Mg1 Mg 0.38167 0.38167 0.38167 1.00000
  Mg2 Mg 0.50268 0.50268 0.50268 1.00000
  Mn1 Mn 0.61772 0.61772 0.61772 1.00000
  O1 O 0.28151 0.28151 0.77185 1.00000
  O2 O 0.77185 0.28151 0.28151 1.00000
  O3 O 0.28151 0.77185 0.28151 1.00000
  O4 O 0.72291 0.72291 0.24903 1.00000
  O5 O 0.24903 0.72291 0.72291 1.00000
  O6 O 0.72291 0.24903 0.72291 1.00000
  O7 O 0.98551 0.50719 0.50719 1.00000
  O8 O 0.50719 0.98551 0.50719 1.00000
  O9 O 0.50719 0.50719 0.98551 1.00000
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