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BaO10

Alexandria ALEX

Alex-ID: agm005240624 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaO10
Alex-ID
agm005240624
Elements
2
Sites
22
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
438.17
ų
Cell a
6.2803
Å
Cell b
6.2803
Å
Cell c
11.1089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaO10
Ba
2.00 · 9.1%
O
20.00 · 90.9%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.0624
eV/atom
Corrected total energy
-126.3830
eV
Raw total energy
-112.3372
eV

Electronic Structure

Indirect band gap
0.1489
eV
Direct band gap
0.1489
eV
DOS at Fermi level
1.4528
Total magnetisation
8.0067
μB

Additional Information

Prototype ID

AB10_10_spg123

Decomposition

BaO10

Computed at

2023-05-09 04:01:26.621439

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: agm005240624).

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 agm005240624
data_agm005240624
_cell_length_a     6.28035
_cell_length_b     6.28035
_cell_length_c     11.10894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       438.16724
_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 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.44453 1.00000
  O2 O 0.50000 0.50000 0.94453 1.00000
  O3 O 0.50000 0.50000 0.55547 1.00000
  O4 O 0.50000 0.50000 0.05547 1.00000
  O5 O 0.00015 0.39903 0.40463 1.00000
  O6 O 0.99985 0.60097 0.40463 1.00000
  O7 O 0.60097 0.00015 0.40463 1.00000
  O8 O 0.39903 0.99985 0.40463 1.00000
  O9 O 0.99985 0.39903 0.90463 1.00000
  O10 O 0.00015 0.60097 0.90463 1.00000
  O11 O 0.39903 0.00015 0.90463 1.00000
  O12 O 0.60097 0.99985 0.90463 1.00000
  O13 O 0.99985 0.60097 0.59537 1.00000
  O14 O 0.00015 0.39903 0.59537 1.00000
  O15 O 0.39903 0.99985 0.59537 1.00000
  O16 O 0.60097 0.00015 0.59537 1.00000
  O17 O 0.00015 0.60097 0.09537 1.00000
  O18 O 0.99985 0.39903 0.09537 1.00000
  O19 O 0.60097 0.99985 0.09537 1.00000
  O20 O 0.39903 0.00015 0.09537 1.00000
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