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BaAc4SmO8

Alexandria ALEX

Alex-ID: agm004917907 · Space group: R3m (#160)

Basic Information

Formula
BaAc4SmO8
Alex-ID
agm004917907
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
297.56
ų
Cell a
7.5379
Å
Cell b
7.5379
Å
Cell c
7.4504
Å
α angle
59.61
°
β angle
59.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc4SmO8
Ba
1.00 · 7.1%
Ac
4.00 · 28.6%
Sm
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-3.4011
eV/atom
Corrected total energy
-110.3609
eV
Raw total energy
-104.7426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0787
eV
DOS at Fermi level
3.7727
Total magnetisation
0.6779
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

BaSm2O4 Ac2O3 Ba

Computed at

2022-07-02 13:55:18.794504

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: agm004917907).

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 agm004917907
data_agm004917907
_cell_length_a     7.53787
_cell_length_b     7.53787
_cell_length_c     7.45038
_cell_angle_alpha  59.61080
_cell_angle_beta   59.61080
_cell_angle_gamma  60.00000
_cell_volume       297.56426
_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 0.00186 0.00186 0.99443 1.00000
  Ac1 Ac 0.61935 0.61935 0.14196 1.00000
  Ac2 Ac 0.00055 0.49504 0.50386 1.00000
  Ac3 Ac 0.49504 0.00055 0.50386 1.00000
  Ac4 Ac 0.00055 0.00055 0.50386 1.00000
  Sm1 Sm 0.37839 0.37839 0.86484 1.00000
  O1 O 0.26505 0.74515 0.72476 1.00000
  O2 O 0.74515 0.26505 0.72476 1.00000
  O3 O 0.26505 0.26505 0.72476 1.00000
  O4 O 0.24991 0.24991 0.25028 1.00000
  O5 O 0.74784 0.22472 0.27960 1.00000
  O6 O 0.22472 0.74784 0.27960 1.00000
  O7 O 0.74784 0.74784 0.27960 1.00000
  O8 O 0.75872 0.75872 0.72384 1.00000
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