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Ba(AcSn3)2

Alexandria ALEX

Alex-ID: agm005607093 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba(AcSn3)2
Alex-ID
agm005607093
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
305.58
ų
Cell a
4.5249
Å
Cell b
8.8305
Å
Cell c
8.8306
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(AcSn3)2
Ba
1.00 · 11.1%
Ac
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-38.7827
eV
Raw total energy
-38.7827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

Ac3Sn5 BaSn2 AcSn3

Computed at

2023-07-09 14:33:41.746411

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: agm005607093).

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 agm005607093
data_agm005607093
_cell_length_a     4.52493
_cell_length_b     8.83054
_cell_length_c     8.83056
_cell_angle_alpha  120.00002
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00004
_cell_volume       305.57566
_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 0.00000 0.00000 1.00000 1.00000
  Ac1 Ac 0.00000 0.33333 0.66667 1.00000
  Ac2 Ac 1.00000 0.66667 0.33333 1.00000
  Sn1 Sn 0.50000 0.33642 0.33642 1.00000
  Sn2 Sn 0.50000 0.66358 0.66358 1.00000
  Sn3 Sn 0.50000 1.00000 0.66358 1.00000
  Sn4 Sn 0.50000 0.66358 1.00000 1.00000
  Sn5 Sn 0.50000 0.33642 1.00000 1.00000
  Sn6 Sn 0.50000 1.00000 0.33642 1.00000
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