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Ba3CeCdOsO8

Alexandria ALEX

Alex-ID: agm010983288 · Space group: Amm2 (#38)

Basic Information

Formula
Ba3CeCdOsO8
Alex-ID
agm010983288
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
231.91
ų
Cell a
7.2464
Å
Cell b
7.2464
Å
Cell c
5.8224
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CeCdOsO8
Ba
3.00 · 21.4%
Ce
1.00 · 7.1%
Cd
1.00 · 7.1%
Os
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1574
eV/atom
Formation energy
-2.5354
eV/atom
Corrected total energy
-99.0162
eV
Raw total energy
-93.3979
eV

Electronic Structure

Indirect band gap
0.0008
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.4154
Total magnetisation
1.9979
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ba11(OsO6)4 BaCdO2 BaCeO3 CdO Os

Computed at

2024-07-12 21:15:39.805629

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: agm010983288).

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 agm010983288
data_agm010983288
_cell_length_a     7.24638
_cell_length_b     7.24638
_cell_length_c     5.82244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.66453
_cell_volume       231.91287
_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 0.85421 0.14579 0.50000 1.00000
  Ba2 Ba 0.35481 0.64519 0.00000 1.00000
  Ba3 Ba 0.64792 0.35208 0.00000 1.00000
  Ce1 Ce 0.13140 0.86860 0.50000 1.00000
  Cd1 Cd 0.49805 0.50195 0.50000 1.00000
  Os1 Os 0.00490 0.99510 0.00000 1.00000
  O1 O 0.23458 0.21726 0.24640 1.00000
  O2 O 0.78274 0.76542 0.75360 1.00000
  O3 O 0.23458 0.21726 0.75360 1.00000
  O4 O 0.78274 0.76542 0.24640 1.00000
  O5 O 0.15938 0.84062 0.00000 1.00000
  O6 O 0.66832 0.33168 0.50000 1.00000
  O7 O 0.29480 0.70520 0.50000 1.00000
  O8 O 0.85156 0.14844 0.00000 1.00000
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