Navigation

HEAS Data Platform · Materials Science Database

Ba4CdO

Alexandria ALEX

Alex-ID: agm003733607 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Ba4CdO
Alex-ID
agm003733607
Elements
3
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
564.52
ų
Cell a
6.7533
Å
Cell b
7.5649
Å
Cell c
11.0499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4CdO
Ba
8.00 · 66.7%
Cd
2.00 · 16.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-1.0098
eV/atom
Corrected total energy
-39.2627
eV
Raw total energy
-37.8581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
12.0846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1360_spg31

Decomposition

Ba2Cd Ba BaO

Computed at

2022-04-18 20:43:33.717624

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: agm003733607).

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 agm003733607
data_agm003733607
_cell_length_a     6.75327
_cell_length_b     7.56490
_cell_length_c     11.04991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       564.51620
_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 0.39210 0.69660 0.00000 1.00000
  Ba2 Ba 0.84714 0.37190 0.00000 1.00000
  Ba3 Ba 0.37591 0.19704 0.81053 1.00000
  Ba4 Ba 0.87591 0.80296 0.68947 1.00000
  Ba5 Ba 0.34714 0.62810 0.50000 1.00000
  Ba6 Ba 0.89210 0.30340 0.50000 1.00000
  Ba7 Ba 0.87591 0.80296 0.31053 1.00000
  Ba8 Ba 0.37591 0.19704 0.18947 1.00000
  Cd1 Cd 0.91037 0.91146 0.00000 1.00000
  Cd2 Cd 0.41037 0.08854 0.50000 1.00000
  O1 O 0.47049 0.37058 0.00000 1.00000
  O2 O 0.97049 0.62942 0.50000 1.00000
Get direct link