Navigation

HEAS Data Platform · Materials Science Database

Ba6Mg(OsO6)2

Alexandria ALEX

Alex-ID: agm020486153 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6Mg(OsO6)2
Alex-ID
agm020486153
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.30
ų
Cell a
9.1670
Å
Cell b
9.1670
Å
Cell c
7.3397
Å
α angle
68.03
°
β angle
111.97
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Mg(OsO6)2
Ba
6.00 · 28.6%
Mg
1.00 · 4.8%
Os
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.5892
eV/atom
Corrected total energy
-149.4621
eV
Raw total energy
-141.0346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
7.9090
Total magnetisation
5.3150
μB

Additional Information

Prototype ID

AB2C6D12_11_spg12

Decomposition

Ba4MgOsO8 BaO Ba11(OsO6)4 Os

Computed at

2025-01-15 06:10:40

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: agm020486153).

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 agm020486153
data_agm020486153
_cell_length_a     9.16701
_cell_length_b     9.16701
_cell_length_c     7.33973
_cell_angle_alpha  68.03466
_cell_angle_beta   111.96534
_cell_angle_gamma  143.10365
_cell_volume       340.29796
_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 0.20908 0.79092 0.78863 1.00000
  Ba2 Ba 0.88648 0.11352 0.79193 1.00000
  Ba3 Ba 0.54802 0.45198 0.78661 1.00000
  Ba4 Ba 0.79092 0.20908 0.21137 1.00000
  Ba5 Ba 0.45198 0.54802 0.21339 1.00000
  Ba6 Ba 0.11352 0.88648 0.20807 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.66675 0.33325 0.49969 1.00000
  Os2 Os 0.33325 0.66675 0.50031 1.00000
  O1 O 0.28193 0.71807 0.20095 1.00000
  O2 O 0.94595 0.05405 0.18248 1.00000
  O3 O 0.61927 0.38073 0.20198 1.00000
  O4 O 0.71807 0.28193 0.79905 1.00000
  O5 O 0.38073 0.61927 0.79802 1.00000
  O6 O 0.05405 0.94595 0.81752 1.00000
  O7 O 0.50000 0.00000 0.50000 1.00000
  O8 O 0.17526 0.35009 0.49949 1.00000
  O9 O 0.82474 0.64991 0.50051 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.64991 0.82474 0.49949 1.00000
  O12 O 0.35009 0.17526 0.50051 1.00000
Get direct link