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Ba2Ac(SbO3)2

Alexandria ALEX

Alex-ID: agm004577337 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ac(SbO3)2
Alex-ID
agm004577337
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.13
ų
Cell a
6.5768
Å
Cell b
6.6552
Å
Cell c
7.1460
Å
α angle
117.26
°
β angle
90.00
°
γ angle
119.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac(SbO3)2
Ba
2.00 · 18.2%
Ac
1.00 · 9.1%
Sb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3031
eV/atom
Formation energy
-2.4287
eV/atom
Corrected total energy
-72.6640
eV
Raw total energy
-68.4503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Ba3(SbO3)2 Ba2Sb2O5 Ac2O3 Sb

Computed at

2022-06-24 19:28:29.544919

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: agm004577337).

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 agm004577337
data_agm004577337
_cell_length_a     6.57679
_cell_length_b     6.65524
_cell_length_c     7.14603
_cell_angle_alpha  117.26305
_cell_angle_beta   90.00000
_cell_angle_gamma  119.61081
_cell_volume       231.12594
_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 0.71860 0.43720 0.16858 1.00000
  Ba2 Ba 0.28140 0.56280 0.83142 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.95493 0.90987 0.76192 1.00000
  Sb2 Sb 0.04507 0.09013 0.23808 1.00000
  O1 O 0.73678 0.47357 0.58072 1.00000
  O2 O 0.17276 0.84085 0.18186 1.00000
  O3 O 0.33192 0.15915 0.81814 1.00000
  O4 O 0.82724 0.15915 0.81814 1.00000
  O5 O 0.66808 0.84085 0.18186 1.00000
  O6 O 0.26322 0.52643 0.41928 1.00000
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