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Ba2CdGaO5

Alexandria ALEX

Alex-ID: agm005150195 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2CdGaO5
Alex-ID
agm005150195
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
300.51
ų
Cell a
3.5262
Å
Cell b
7.8231
Å
Cell c
11.1814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdGaO5
Ba
4.00 · 22.2%
Cd
2.00 · 11.1%
Ga
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-2.2207
eV/atom
Corrected total energy
-105.1521
eV
Raw total energy
-98.1292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.2505
Total magnetisation
2.0721
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

BaO3 BaCdO2 Ba3Ga4O9

Computed at

2023-01-17 12:26:12.169234

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: agm005150195).

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 agm005150195
data_agm005150195
_cell_length_a     3.52616
_cell_length_b     7.82315
_cell_length_c     11.18137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.02447
_cell_volume       300.51086
_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 0.86217 0.72434 0.81836 1.00000
  Ba2 Ba 0.10734 0.21468 0.67776 1.00000
  Ba3 Ba 0.13783 0.27566 0.31836 1.00000
  Ba4 Ba 0.89266 0.78532 0.17776 1.00000
  Cd1 Cd 0.79140 0.58280 0.52440 1.00000
  Cd2 Cd 0.20860 0.41720 0.02440 1.00000
  Ga1 Ga 0.55239 0.10478 0.93895 1.00000
  Ga2 Ga 0.44761 0.89522 0.43895 1.00000
  O1 O 0.35511 0.71021 0.00305 1.00000
  O2 O 0.67349 0.34698 0.89333 1.00000
  O3 O 0.49543 0.99087 0.79364 1.00000
  O4 O 0.28748 0.57497 0.65868 1.00000
  O5 O 0.95772 0.91544 0.51580 1.00000
  O6 O 0.64489 0.28979 0.50305 1.00000
  O7 O 0.32651 0.65302 0.39333 1.00000
  O8 O 0.50457 0.00913 0.29364 1.00000
  O9 O 0.71252 0.42503 0.15868 1.00000
  O10 O 0.04228 0.08456 0.01580 1.00000
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