Navigation

HEAS Data Platform · Materials Science Database

BaSrSm4O8

Alexandria ALEX

Alex-ID: agm005284227 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
BaSrSm4O8
Alex-ID
agm005284227
Elements
4
Sites
28
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
461.17
ų
Cell a
3.5554
Å
Cell b
10.4788
Å
Cell c
12.3785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrSm4O8
Ba
2.00 · 7.1%
Sr
2.00 · 7.1%
Sm
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-3.5912
eV/atom
Corrected total energy
-224.8980
eV
Raw total energy
-213.6614
eV

Electronic Structure

Indirect band gap
3.2842
eV
Direct band gap
3.2842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_9_spg11

Decomposition

BaSm2O4 SrO Sm2O3

Computed at

2023-05-12 04:44:47.718078

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: agm005284227).

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 agm005284227
data_agm005284227
_cell_length_a     3.55540
_cell_length_b     10.47876
_cell_length_c     12.37848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.17455
_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 0.50000 0.74955 0.60143 1.00000
  Ba2 Ba 0.50000 0.24955 0.39857 1.00000
  Sr1 Sr 0.00000 0.25590 0.89525 1.00000
  Sr2 Sr 0.00000 0.75590 0.10475 1.00000
  Sm1 Sm 0.50000 0.08146 0.64386 1.00000
  Sm2 Sm 0.50000 0.58146 0.35614 1.00000
  Sm3 Sm 0.00000 0.92190 0.86630 1.00000
  Sm4 Sm 0.00000 0.42190 0.13370 1.00000
  Sm5 Sm 0.50000 0.07490 0.13611 1.00000
  Sm6 Sm 0.50000 0.57490 0.86389 1.00000
  Sm7 Sm 0.00000 0.92433 0.36078 1.00000
  Sm8 Sm 0.00000 0.42433 0.63922 1.00000
  O1 O 0.50000 0.98462 0.46858 1.00000
  O2 O 0.50000 0.48462 0.53142 1.00000
  O3 O 0.00000 0.00495 0.03765 1.00000
  O4 O 0.00000 0.50495 0.96235 1.00000
  O5 O 0.50000 0.37214 0.77074 1.00000
  O6 O 0.50000 0.87214 0.22926 1.00000
  O7 O 0.00000 0.62150 0.73347 1.00000
  O8 O 0.00000 0.12150 0.26653 1.00000
  O9 O 0.50000 0.28704 0.07284 1.00000
  O10 O 0.50000 0.78704 0.92716 1.00000
  O11 O 0.00000 0.71191 0.41742 1.00000
  O12 O 0.00000 0.21191 0.58258 1.00000
  O13 O 0.50000 0.07728 0.83390 1.00000
  O14 O 0.50000 0.57728 0.16610 1.00000
  O15 O 0.00000 0.93251 0.67861 1.00000
  O16 O 0.00000 0.43251 0.32139 1.00000
Get direct link