Navigation

HEAS Data Platform · Materials Science Database

SrAc6CoOs

Alexandria ALEX

Alex-ID: agm005100342 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
SrAc6CoOs
Alex-ID
agm005100342
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
447.84
ų
Cell a
7.3494
Å
Cell b
7.3494
Å
Cell c
9.5740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc6CoOs
Sr
1.00 · 11.1%
Ac
6.00 · 66.7%
Co
1.00 · 11.1%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
0.1243
eV/atom
Corrected total energy
-43.5754
eV
Raw total energy
-43.5754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4092
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Ac4Os Ac3Co AcCo Sr

Computed at

2022-12-14 21:03:01.779475

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: agm005100342).

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 agm005100342
data_agm005100342
_cell_length_a     7.34940
_cell_length_b     7.34936
_cell_length_c     9.57398
_cell_angle_alpha  89.99978
_cell_angle_beta   89.99944
_cell_angle_gamma  59.99981
_cell_volume       447.84113
_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 0.99997 0.00000 0.99999 1.00000
  Ac1 Ac 0.00593 0.34424 0.33166 1.00000
  Ac2 Ac 0.34421 0.00597 0.66832 1.00000
  Ac3 Ac 0.64978 0.34425 0.66832 1.00000
  Ac4 Ac 0.00592 0.64982 0.66832 1.00000
  Ac5 Ac 0.34422 0.64981 0.33166 1.00000
  Ac6 Ac 0.64979 0.00595 0.33166 1.00000
  Co1 Co 0.33331 0.33334 0.49999 1.00000
  Os1 Os 0.66664 0.66667 0.49999 1.00000
Get direct link