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BaSm2InO5

Alexandria ALEX

Alex-ID: agm005177977 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
BaSm2InO5
Alex-ID
agm005177977
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.28
ų
Cell a
4.0756
Å
Cell b
6.0291
Å
Cell c
6.9424
Å
α angle
115.74
°
β angle
107.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm2InO5
Ba
1.00 · 11.1%
Sm
2.00 · 22.2%
In
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
-2.9216
eV/atom
Corrected total energy
-65.2252
eV
Raw total energy
-61.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2329
eV
DOS at Fermi level
2.2293
Total magnetisation
0.4236
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ba3In2O6 Sm2O3 In

Computed at

2023-01-17 11:46:18.528014

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: agm005177977).

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 agm005177977
data_agm005177977
_cell_length_a     4.07564
_cell_length_b     6.02913
_cell_length_c     6.94238
_cell_angle_alpha  115.73605
_cell_angle_beta   107.06960
_cell_angle_gamma  90.00000
_cell_volume       145.28247
_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 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.21602 0.21602 0.43205 1.00000
  Sm2 Sm 0.78398 0.78398 0.56795 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  O1 O 0.64606 0.90975 0.29212 1.00000
  O2 O 0.35394 0.09025 0.70788 1.00000
  O3 O 0.35394 0.61762 0.70788 1.00000
  O4 O 0.64606 0.38238 0.29212 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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