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SrLa3MnO8

Alexandria ALEX

Alex-ID: agm005288201 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SrLa3MnO8
Alex-ID
agm005288201
Elements
4
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
372.21
ų
Cell a
6.9247
Å
Cell b
6.9247
Å
Cell c
10.9485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa3MnO8
Sr
2.00 · 7.7%
La
6.00 · 23.1%
Mn
2.00 · 7.7%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-3.1137
eV/atom
Corrected total energy
-211.5700
eV
Raw total energy
-196.9717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
9.1876
Total magnetisation
3.8939
μB

Additional Information

Prototype ID

ABC3D8_40_spg63

Decomposition

Sr7Mn4O15 SrLa2Mn3O9 LaO2 La2O3

Computed at

2023-05-10 20:17:44.556284

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: agm005288201).

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 agm005288201
data_agm005288201
_cell_length_a     6.92472
_cell_length_b     6.92472
_cell_length_c     10.94852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.84937
_cell_volume       372.20652
_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 0.36283 0.63717 0.25000 1.00000
  Sr2 Sr 0.63717 0.36283 0.75000 1.00000
  La1 La 0.13340 0.86660 0.50161 1.00000
  La2 La 0.63628 0.36372 0.25000 1.00000
  La3 La 0.86660 0.13340 0.49839 1.00000
  La4 La 0.36372 0.63628 0.75000 1.00000
  La5 La 0.13340 0.86660 0.99839 1.00000
  La6 La 0.86660 0.13340 0.00161 1.00000
  Mn1 Mn 0.00004 0.99996 0.25000 1.00000
  Mn2 Mn 0.99996 0.00004 0.75000 1.00000
  O1 O 0.75646 0.75217 0.37238 1.00000
  O2 O 0.15950 0.84050 0.25000 1.00000
  O3 O 0.30873 0.69127 0.52278 1.00000
  O4 O 0.84221 0.15779 0.25000 1.00000
  O5 O 0.24783 0.24354 0.37238 1.00000
  O6 O 0.75217 0.75646 0.62762 1.00000
  O7 O 0.24354 0.24783 0.62762 1.00000
  O8 O 0.69127 0.30873 0.47722 1.00000
  O9 O 0.15779 0.84221 0.75000 1.00000
  O10 O 0.75217 0.75646 0.87238 1.00000
  O11 O 0.30873 0.69127 0.97722 1.00000
  O12 O 0.84050 0.15950 0.75000 1.00000
  O13 O 0.24354 0.24783 0.87238 1.00000
  O14 O 0.75646 0.75217 0.12762 1.00000
  O15 O 0.69127 0.30873 0.02278 1.00000
  O16 O 0.24783 0.24354 0.12762 1.00000
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