Navigation

HEAS Data Platform · Materials Science Database

Sr4MnOsO8

Alexandria ALEX

Alex-ID: agm010970962 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr4MnOsO8
Alex-ID
agm010970962
Elements
4
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
201.31
ų
Cell a
6.8474
Å
Cell b
6.8474
Å
Cell c
5.6845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4MnOsO8
Sr
4.00 · 28.6%
Mn
1.00 · 7.1%
Os
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6194
eV/atom
Corrected total energy
-103.4953
eV
Raw total energy
-96.1961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0918
eV
DOS at Fermi level
1.8051
Total magnetisation
6.9550
μB

Additional Information

Prototype ID

ABC4D8_6_spg65

Decomposition

Sr4MnOsO8

Computed at

2024-03-17 20:49:18.009444

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: agm010970962).

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 agm010970962
data_agm010970962
_cell_length_a     6.84736
_cell_length_b     6.84736
_cell_length_c     5.68451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.94795
_cell_volume       201.30831
_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
  Sr1 Sr 0.35511 0.64489 0.00000 1.00000
  Sr2 Sr 0.85763 0.14237 0.50000 1.00000
  Sr3 Sr 0.14237 0.85763 0.50000 1.00000
  Sr4 Sr 0.64489 0.35511 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  O1 O 0.25568 0.25568 0.25580 1.00000
  O2 O 0.74432 0.74432 0.74420 1.00000
  O3 O 0.25568 0.25568 0.74420 1.00000
  O4 O 0.74432 0.74432 0.25580 1.00000
  O5 O 0.66180 0.33820 0.50000 1.00000
  O6 O 0.15765 0.84235 0.00000 1.00000
  O7 O 0.84235 0.15765 0.00000 1.00000
  O8 O 0.33820 0.66180 0.50000 1.00000
Get direct link