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BaAc2(InSn)2

Alexandria ALEX

Alex-ID: agm004550116 · Space group: R-3m (#166)

Basic Information

Formula
BaAc2(InSn)2
Alex-ID
agm004550116
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.25
ų
Cell a
5.3058
Å
Cell b
5.3058
Å
Cell c
10.8693
Å
α angle
75.87
°
β angle
75.87
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc2(InSn)2
Ba
1.00 · 14.3%
Ac
2.00 · 28.6%
In
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2983
eV/atom
Formation energy
-0.3154
eV/atom
Corrected total energy
-25.8921
eV
Raw total energy
-25.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

BaIn2 AcSn

Computed at

2022-06-22 04:23:06.955530

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: agm004550116).

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 agm004550116
data_agm004550116
_cell_length_a     5.30579
_cell_length_b     5.30579
_cell_length_c     10.86932
_cell_angle_alpha  75.87303
_cell_angle_beta   75.87303
_cell_angle_gamma  60.00000
_cell_volume       254.25032
_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 0.00000 1.00000
  Ac1 Ac 0.13099 0.13099 0.60702 1.00000
  Ac2 Ac 0.86901 0.86901 0.39298 1.00000
  In1 In 0.58290 0.58290 0.25130 1.00000
  In2 In 0.41710 0.41710 0.74870 1.00000
  Sn1 Sn 0.74009 0.74009 0.77973 1.00000
  Sn2 Sn 0.25991 0.25991 0.22027 1.00000
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