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BaAcSn2

Alexandria ALEX

Alex-ID: agm005771440 · Space group: Pnma (#62)

Basic Information

Formula
BaAcSn2
Alex-ID
agm005771440
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
630.97
ų
Cell a
7.9554
Å
Cell b
7.9159
Å
Cell c
10.0195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcSn2
Ba
4.00 · 25.0%
Ac
4.00 · 25.0%
Sn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-65.6836
eV
Raw total energy
-65.6836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1212_spg33

Decomposition

AcSn BaSn

Computed at

2023-07-13 14:28:16.032271

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: agm005771440).

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 agm005771440
data_agm005771440
_cell_length_a     7.95543
_cell_length_b     7.91589
_cell_length_c     10.01946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       630.96882
_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 0.75000 0.99645 0.30613 1.00000
  Ba2 Ba 0.75000 0.49645 0.19387 1.00000
  Ba3 Ba 0.25000 0.00355 0.69387 1.00000
  Ba4 Ba 0.25000 0.50355 0.80613 1.00000
  Ac1 Ac 0.75000 0.82232 0.83310 1.00000
  Ac2 Ac 0.75000 0.32232 0.66690 1.00000
  Ac3 Ac 0.25000 0.17768 0.16690 1.00000
  Ac4 Ac 0.25000 0.67768 0.33310 1.00000
  Sn1 Sn 0.93931 0.69261 0.54776 1.00000
  Sn2 Sn 0.56069 0.19261 0.95224 1.00000
  Sn3 Sn 0.43931 0.30739 0.45224 1.00000
  Sn4 Sn 0.06069 0.80739 0.04776 1.00000
  Sn5 Sn 0.06069 0.30739 0.45224 1.00000
  Sn6 Sn 0.43931 0.80739 0.04776 1.00000
  Sn7 Sn 0.56069 0.69261 0.54776 1.00000
  Sn8 Sn 0.93931 0.19261 0.95224 1.00000
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