Navigation

HEAS Data Platform · Materials Science Database

BaSmMgTaO6

Alexandria ALEX

Alex-ID: agm002174801 · Space group: Cm (#8)

Basic Information

Formula
BaSmMgTaO6
Alex-ID
agm002174801
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.19
ų
Cell a
5.6855
Å
Cell b
5.8767
Å
Cell c
5.8057
Å
α angle
59.31
°
β angle
60.68
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSmMgTaO6
O
6.00 · 60.0%
Mg
1.00 · 10.0%
Ba
1.00 · 10.0%
Sm
1.00 · 10.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-3.4164
eV/atom
Corrected total energy
-84.0072
eV
Raw total energy
-79.7934
eV

Electronic Structure

Indirect band gap
3.6677
eV
Direct band gap
3.6677
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_0_spg216

Decomposition

Sm3TaO7 Ba3MgTa2O9 MgO

Computed at

2018-06-09 01:50:48

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: agm002174801).

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 agm002174801
data_agm002174801
_cell_length_a     5.68555
_cell_length_b     5.87667
_cell_length_c     5.80565
_cell_angle_alpha  59.30765
_cell_angle_beta   60.68199
_cell_angle_gamma  61.07009
_cell_volume       138.18899
_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
  O1 O 0.75085 0.73836 0.26766 1.00000
  O2 O 0.79884 0.22923 0.69371 1.00000
  O3 O 0.74492 0.28736 0.22280 1.00000
  O4 O 0.27122 0.65211 0.80545 1.00000
  O5 O 0.24313 0.73836 0.26766 1.00000
  O6 O 0.27823 0.22923 0.69371 1.00000
  Mg1 Mg 0.98669 0.02061 0.00600 1.00000
  Ba1 Ba 0.74003 0.76489 0.75506 1.00000
  Sm1 Sm 0.18553 0.34458 0.28435 1.00000
  Ta1 Ta 0.50057 0.49526 0.50360 1.00000
Get direct link