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SrLaTiMnO6

Alexandria ALEX

Alex-ID: agm005507078 · Space group: R3 (#146)

Basic Information

Formula
SrLaTiMnO6
Alex-ID
agm005507078
Elements
5
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
119.46
ų
Cell a
5.4901
Å
Cell b
5.4901
Å
Cell c
5.4901
Å
α angle
60.93
°
β angle
60.93
°
γ angle
60.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaTiMnO6
Sr
1.00 · 10.0%
La
1.00 · 10.0%
Ti
1.00 · 10.0%
Mn
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-3.1518
eV/atom
Corrected total energy
-84.9482
eV
Raw total energy
-79.0536
eV

Electronic Structure

Indirect band gap
1.2337
eV
Direct band gap
1.4059
eV
DOS at Fermi level
-0.0029
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

LaMnO3 SrTiO3

Computed at

2023-03-20 12:13:03.802555

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: agm005507078).

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 agm005507078
data_agm005507078
_cell_length_a     5.49014
_cell_length_b     5.49014
_cell_length_c     5.49014
_cell_angle_alpha  60.92791
_cell_angle_beta   60.92791
_cell_angle_gamma  60.92791
_cell_volume       119.46038
_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 0.74907 0.74907 0.74907 1.00000
  La1 La 0.25310 0.25310 0.25310 1.00000
  Ti1 Ti 0.00090 0.00090 0.00090 1.00000
  Mn1 Mn 0.49949 0.49949 0.49949 1.00000
  O1 O 0.75097 0.20546 0.29257 1.00000
  O2 O 0.29257 0.75097 0.20546 1.00000
  O3 O 0.20546 0.29257 0.75097 1.00000
  O4 O 0.69268 0.24803 0.80773 1.00000
  O5 O 0.80773 0.69268 0.24803 1.00000
  O6 O 0.24803 0.80773 0.69268 1.00000
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