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HEAS Data Platform · Materials Science Database

BaSm2IO8

Alexandria ALEX

Alex-ID: agm004904698 · Space group: P-1 (#2)

Basic Information

Formula
BaSm2IO8
Alex-ID
agm004904698
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.81
ų
Cell a
5.4146
Å
Cell b
4.7012
Å
Cell c
7.2529
Å
α angle
70.31
°
β angle
93.25
°
γ angle
96.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm2IO8
Ba
1.00 · 8.3%
Sm
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-2.4813
eV/atom
Corrected total energy
-82.3616
eV
Raw total energy
-76.7433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2935
eV
DOS at Fermi level
1.3187
Total magnetisation
0.2114
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

BaSmIO6 SmO2

Computed at

2023-01-03 06:24:14.857403

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: agm004904698).

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 agm004904698
data_agm004904698
_cell_length_a     5.41457
_cell_length_b     4.70116
_cell_length_c     7.25290
_cell_angle_alpha  70.30935
_cell_angle_beta   93.25486
_cell_angle_gamma  96.06278
_cell_volume       172.80881
_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 0.00000 0.50000 1.00000
  Sm1 Sm 0.52487 0.36166 0.78405 1.00000
  Sm2 Sm 0.47513 0.63834 0.21595 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.02539 0.66330 0.23761 1.00000
  O2 O 0.73011 0.79095 0.90179 1.00000
  O3 O 0.75064 0.12734 0.11788 1.00000
  O4 O 0.97461 0.33670 0.76239 1.00000
  O5 O 0.26989 0.20905 0.09821 1.00000
  O6 O 0.24936 0.87266 0.88212 1.00000
  O7 O 0.49920 0.75114 0.50028 1.00000
  O8 O 0.50080 0.24886 0.49972 1.00000
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