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Sr3Mn4O9

Alexandria ALEX

Alex-ID: agm008317286 · Space group: R32 (#155)

Basic Information

Formula
Sr3Mn4O9
Alex-ID
agm008317286
Elements
3
Sites
16
Space group
R32 (#155)
Crystal system
trigonal
Volume
204.81
ų
Cell a
8.2661
Å
Cell b
8.2661
Å
Cell c
8.2661
Å
α angle
39.40
°
β angle
39.40
°
γ angle
39.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mn4O9
Sr
3.00 · 18.8%
Mn
4.00 · 25.0%
O
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-2.4252
eV/atom
Corrected total energy
-125.1730
eV
Raw total energy
-112.1290
eV

Electronic Structure

Indirect band gap
0.1187
eV
Direct band gap
0.4444
eV
DOS at Fermi level
1.0142
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

A3B4C9_1_spg1

Decomposition

Sr5Mn5O13 Sr2Mn2O5 Mn3O4

Computed at

2024-05-05 04:28:22.236688

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: agm008317286).

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 agm008317286
data_agm008317286
_cell_length_a     8.26615
_cell_length_b     8.26615
_cell_length_c     8.26615
_cell_angle_alpha  39.40131
_cell_angle_beta   39.40131
_cell_angle_gamma  39.40131
_cell_volume       204.81106
_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 0.99958 0.99958 0.99958 1.00000
  Sr2 Sr 0.16407 0.16407 0.16407 1.00000
  Sr3 Sr 0.58185 0.58185 0.58185 1.00000
  Mn1 Mn 0.42467 0.42467 0.42467 1.00000
  Mn2 Mn 0.86310 0.86310 0.86310 1.00000
  Mn3 Mn 0.73903 0.73903 0.73903 1.00000
  Mn4 Mn 0.30058 0.30058 0.30058 1.00000
  O1 O 0.47654 0.03456 0.55106 1.00000
  O2 O 0.55106 0.47654 0.03456 1.00000
  O3 O 0.03456 0.55106 0.47654 1.00000
  O4 O 0.61393 0.12927 0.68574 1.00000
  O5 O 0.68574 0.61393 0.12927 1.00000
  O6 O 0.12927 0.68574 0.61393 1.00000
  O7 O 0.04313 0.12062 0.58176 1.00000
  O8 O 0.12062 0.58176 0.04313 1.00000
  O9 O 0.58176 0.04313 0.12062 1.00000
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