Navigation

HEAS Data Platform · Materials Science Database

SrAcSnO

Alexandria ALEX

Alex-ID: agm005196283 · Space group: Imm2 (#44)

Basic Information

Formula
SrAcSnO
Alex-ID
agm005196283
Elements
4
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
116.64
ų
Cell a
3.9879
Å
Cell b
3.8862
Å
Cell c
8.0244
Å
α angle
104.01
°
β angle
104.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAcSnO
Sr
1.00 · 25.0%
Ac
1.00 · 25.0%
Sn
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-1.8179
eV/atom
Corrected total energy
-22.0307
eV
Raw total energy
-21.3284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
1.3535
Total magnetisation
0.0905
μB

Additional Information

Prototype ID

ABCD_110_spg8

Decomposition

Sr3(AcSn2)2 SrSn Sr3SnO Ac2O3

Computed at

2022-07-10 16:08:06.339002

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: agm005196283).

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 agm005196283
data_agm005196283
_cell_length_a     3.98794
_cell_length_b     3.88623
_cell_length_c     8.02441
_cell_angle_alpha  104.00805
_cell_angle_beta   104.38574
_cell_angle_gamma  89.99528
_cell_volume       116.64200
_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 0.67443 0.13259 0.34883 1.00000
  Ac1 Ac 0.97500 0.43330 0.95002 1.00000
  Sn1 Sn 0.31945 0.77767 0.63874 1.00000
  O1 O 0.56597 0.52432 0.13211 1.00000
Get direct link