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Sr4Mn3O10

Alexandria ALEX

Alex-ID: agm005584232 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Mn3O10
Alex-ID
agm005584232
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.16
ų
Cell a
3.8940
Å
Cell b
3.8940
Å
Cell c
14.2599
Å
α angle
97.85
°
β angle
97.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Mn3O10
Sr
4.00 · 23.5%
Mn
3.00 · 17.6%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-2.5494
eV/atom
Corrected total energy
-127.1885
eV
Raw total energy
-115.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0374
Total magnetisation
9.9302
μB

Additional Information

Prototype ID

A3B4C10_3_spg139

Decomposition

Sr7Mn4O15 SrMnO3

Computed at

2023-06-09 01:29:46.509807

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: agm005584232).

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 agm005584232
data_agm005584232
_cell_length_a     3.89399
_cell_length_b     3.89399
_cell_length_c     14.25986
_cell_angle_alpha  97.84749
_cell_angle_beta   97.84749
_cell_angle_gamma  89.99999
_cell_volume       212.15510
_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 0.56877 0.56877 0.13754 1.00000
  Sr2 Sr 0.43123 0.43123 0.86246 1.00000
  Sr3 Sr 0.29867 0.29867 0.59733 1.00000
  Sr4 Sr 0.70133 0.70133 0.40267 1.00000
  Mn1 Mn 0.14027 0.14027 0.28055 1.00000
  Mn2 Mn 0.85973 0.85973 0.71945 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13836 0.63836 0.27672 1.00000
  O2 O 0.06894 0.06894 0.13788 1.00000
  O3 O 0.63836 0.13836 0.27672 1.00000
  O4 O 0.86164 0.36164 0.72328 1.00000
  O5 O 0.36164 0.86164 0.72328 1.00000
  O6 O 0.93106 0.93106 0.86212 1.00000
  O7 O 0.20890 0.20890 0.41780 1.00000
  O8 O 0.79110 0.79110 0.58220 1.00000
  O9 O 0.00000 0.50000 0.00000 1.00000
  O10 O 0.50000 0.00000 0.00000 1.00000
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