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Ba2Sr2TiMnO8

Alexandria ALEX

Alex-ID: agm011154528 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba2Sr2TiMnO8
Alex-ID
agm011154528
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
204.30
ų
Cell a
7.1181
Å
Cell b
7.1181
Å
Cell c
5.5884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
133.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2TiMnO8
Ba
2.00 · 14.3%
Sr
2.00 · 14.3%
Ti
1.00 · 7.1%
Mn
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0426
eV/atom
Formation energy
-3.0052
eV/atom
Corrected total energy
-106.0269
eV
Raw total energy
-98.7278
eV

Electronic Structure

Indirect band gap
0.8731
eV
Direct band gap
0.8731
eV
DOS at Fermi level
-0.0342
Total magnetisation
2.9506
μB

Additional Information

Prototype ID

ABC2D2E8_15_spg38

Decomposition

Sr7Mn4O15 Ba2TiO4 SrO

Computed at

2024-05-15 06:26:22.729986

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: agm011154528).

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 agm011154528
data_agm011154528
_cell_length_a     7.11807
_cell_length_b     7.11807
_cell_length_c     5.58836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  133.81969
_cell_volume       204.29539
_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
  Ba1 Ba 0.85160 0.14840 0.50000 1.00000
  Ba2 Ba 0.64913 0.35087 0.00000 1.00000
  Sr1 Sr 0.36031 0.63969 0.00000 1.00000
  Sr2 Sr 0.13955 0.86045 0.50000 1.00000
  Ti1 Ti 0.49874 0.50126 0.50000 1.00000
  Mn1 Mn 0.00108 0.99892 0.00000 1.00000
  O1 O 0.24754 0.24749 0.75319 1.00000
  O2 O 0.75251 0.75246 0.24681 1.00000
  O3 O 0.24754 0.24749 0.24681 1.00000
  O4 O 0.75251 0.75246 0.75319 1.00000
  O5 O 0.15599 0.84401 0.00000 1.00000
  O6 O 0.64795 0.35205 0.50000 1.00000
  O7 O 0.34317 0.65683 0.50000 1.00000
  O8 O 0.85239 0.14761 0.00000 1.00000
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