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Ba2Ac3Sn4

Alexandria ALEX

Alex-ID: agm003334883 · Space group: Cmce (#64)

Basic Information

Formula
Ba2Ac3Sn4
Alex-ID
agm003334883
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
730.70
ų
Cell a
8.0753
Å
Cell b
9.6289
Å
Cell c
10.2280
Å
α angle
90.00
°
β angle
113.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac3Sn4
Ba
4.00 · 22.2%
Ac
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-0.5506
eV/atom
Corrected total energy
-74.2756
eV
Raw total energy
-74.2756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
16.6887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Ac5Sn4 Ba2Sn BaSn

Computed at

2022-01-30 05:01:53.927933

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: agm003334883).

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 agm003334883
data_agm003334883
_cell_length_a     8.07532
_cell_length_b     9.62889
_cell_length_c     10.22796
_cell_angle_alpha  90.00000
_cell_angle_beta   113.25142
_cell_angle_gamma  90.00000
_cell_volume       730.69642
_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 0.10581 0.58226 0.21162 1.00000
  Ba2 Ba 0.89419 0.41774 0.78838 1.00000
  Ba3 Ba 0.39419 0.08226 0.78838 1.00000
  Ba4 Ba 0.60581 0.91774 0.21162 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.53764 0.75000 0.57529 1.00000
  Ac4 Ac 0.96236 0.25000 0.42471 1.00000
  Ac5 Ac 0.46236 0.25000 0.42471 1.00000
  Ac6 Ac 0.03764 0.75000 0.57529 1.00000
  Sn1 Sn 0.71326 0.75000 0.92652 1.00000
  Sn2 Sn 0.78674 0.25000 0.07348 1.00000
  Sn3 Sn 0.28674 0.25000 0.07348 1.00000
  Sn4 Sn 0.21326 0.75000 0.92652 1.00000
  Sn5 Sn 0.18739 0.95445 0.37478 1.00000
  Sn6 Sn 0.81261 0.04555 0.62522 1.00000
  Sn7 Sn 0.31261 0.45445 0.62522 1.00000
  Sn8 Sn 0.68739 0.54555 0.37478 1.00000
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