Navigation

HEAS Data Platform · Materials Science Database

Ba4Er(OsO4)3

Alexandria ALEX

Alex-ID: agm045074792 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Er(OsO4)3
Alex-ID
agm045074792
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
302.42
ų
Cell a
10.4763
Å
Cell b
10.4763
Å
Cell c
10.4763
Å
α angle
32.93
°
β angle
32.93
°
γ angle
32.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Er(OsO4)3
Ba
4.00 · 20.0%
Er
1.00 · 5.0%
Os
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-2.5059
eV/atom
Corrected total energy
-155.5597
eV
Raw total energy
-147.1322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5861
Total magnetisation
2.8702
μB

Additional Information

Prototype ID

AB3C4D12_44_spg166

Decomposition

Ba11(OsO6)4 Ba2(OsO3)3 Ba2ErOsO6 Os

Computed at

2024-12-28 09:42:32

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: agm045074792).

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 agm045074792
data_agm045074792
_cell_length_a     10.47630
_cell_length_b     10.47630
_cell_length_c     10.47630
_cell_angle_alpha  32.93449
_cell_angle_beta   32.93449
_cell_angle_gamma  32.93449
_cell_volume       302.42058
_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 0.71366 0.71366 0.71366 1.00000
  Ba2 Ba 0.28634 0.28634 0.28634 1.00000
  Ba3 Ba 0.12844 0.12844 0.12844 1.00000
  Ba4 Ba 0.87156 0.87156 0.87156 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.41266 0.41266 0.41266 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.58734 0.58734 0.58734 1.00000
  O1 O 0.21759 0.21759 0.69271 1.00000
  O2 O 0.14641 0.61207 0.61207 1.00000
  O3 O 0.38793 0.85359 0.38793 1.00000
  O4 O 0.61207 0.61207 0.14641 1.00000
  O5 O 0.38793 0.38793 0.85359 1.00000
  O6 O 0.78241 0.78241 0.30729 1.00000
  O7 O 0.21759 0.69271 0.21759 1.00000
  O8 O 0.69271 0.21759 0.21759 1.00000
  O9 O 0.30729 0.78241 0.78241 1.00000
  O10 O 0.85359 0.38793 0.38793 1.00000
  O11 O 0.61207 0.14641 0.61207 1.00000
  O12 O 0.78241 0.30729 0.78241 1.00000
Get direct link