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BaCa2Sn

Alexandria ALEX

Alex-ID: agm002810728 · Space group: I-42d (#122)

Basic Information

Formula
BaCa2Sn
Alex-ID
agm002810728
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
319.96
ų
Cell a
5.1508
Å
Cell b
5.1508
Å
Cell c
12.5980
Å
α angle
78.20
°
β angle
78.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2Sn
Ca
4.00 · 50.0%
Ba
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4135
eV/atom
Formation energy
-0.0957
eV/atom
Corrected total energy
-20.6250
eV
Raw total energy
-20.6250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
7.9781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

BaCaSn Ca

Computed at

2016-11-02 01:58:26

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: agm002810728).

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 agm002810728
data_agm002810728
_cell_length_a     5.15075
_cell_length_b     5.15075
_cell_length_c     12.59803
_cell_angle_alpha  78.20404
_cell_angle_beta   78.20404
_cell_angle_gamma  90.00000
_cell_volume       319.95683
_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
  Ca1 Ca 0.59241 0.12500 0.25000 1.00000
  Ca2 Ca 0.15759 0.62500 0.25000 1.00000
  Ca3 Ca 0.37500 0.40759 0.75000 1.00000
  Ca4 Ca 0.87500 0.84241 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
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