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Ba2Ca5Sb3O2

Alexandria ALEX

Alex-ID: agm016154015 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Ca5Sb3O2
Alex-ID
agm016154015
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
329.90
ų
Cell a
14.5247
Å
Cell b
14.5247
Å
Cell c
14.5247
Å
α angle
160.84
°
β angle
160.84
°
γ angle
27.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ca5Sb3O2
Ba
2.00 · 16.7%
Ca
5.00 · 41.7%
Sb
3.00 · 25.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.7854
eV/atom
Corrected total energy
-57.5646
eV
Raw total energy
-56.1600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.7332
Total magnetisation
0.8288
μB

Additional Information

Prototype ID

A2B2C3D5_0_spg139

Decomposition

Ba2Ca2Sb2O Ca4Sb2O BaCaSb CaO

Computed at

2024-12-22 22:55:45

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: agm016154015).

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 agm016154015
data_agm016154015
_cell_length_a     14.52469
_cell_length_b     14.52469
_cell_length_c     14.52469
_cell_angle_alpha  160.84127
_cell_angle_beta   160.84127
_cell_angle_gamma  27.22384
_cell_volume       329.90187
_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 0.70254 0.70254 0.00000 1.00000
  Ba2 Ba 0.29746 0.29746 0.00000 1.00000
  Ca1 Ca 0.09060 0.59060 0.50000 1.00000
  Ca2 Ca 0.90940 0.40940 0.50000 1.00000
  Ca3 Ca 0.59060 0.09060 0.50000 1.00000
  Ca4 Ca 0.40940 0.90940 0.50000 1.00000
  Ca5 Ca 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.16691 0.16691 0.00000 1.00000
  Sb2 Sb 0.83309 0.83309 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.41849 0.41849 0.00000 1.00000
  O2 O 0.58151 0.58151 0.00000 1.00000
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