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Ba8SnPt2

Alexandria ALEX

Alex-ID: agm005995794 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8SnPt2
Alex-ID
agm005995794
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
631.10
ų
Cell a
6.5054
Å
Cell b
10.5869
Å
Cell c
10.5845
Å
α angle
120.03
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8SnPt2
Ba
8.00 · 72.7%
Sn
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2885
eV/atom
Formation energy
-0.2485
eV/atom
Corrected total energy
-34.2939
eV
Raw total energy
-34.2939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.1034
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C8_577_spg164

Decomposition

Ba2Sn Ba3Pt

Computed at

2023-09-30 05:35:21

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: agm005995794).

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 agm005995794
data_agm005995794
_cell_length_a     6.50538
_cell_length_b     10.58685
_cell_length_c     10.58452
_cell_angle_alpha  120.03241
_cell_angle_beta   89.99112
_cell_angle_gamma  90.01082
_cell_volume       631.10175
_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 0.25553 0.66666 0.33322 1.00000
  Ba2 Ba 0.74447 0.33334 0.66675 1.00000
  Ba3 Ba 0.75012 0.83092 0.16682 1.00000
  Ba4 Ba 0.24994 0.16689 0.33596 1.00000
  Ba5 Ba 0.24999 0.66411 0.83077 1.00000
  Ba6 Ba 0.24987 0.16909 0.83317 1.00000
  Ba7 Ba 0.75006 0.83310 0.66402 1.00000
  Ba8 Ba 0.75001 0.33589 0.16923 1.00000
  Sn1 Sn 0.00000 0.00000 1.00000 1.00000
  Pt1 Pt 0.23779 0.33330 0.66677 1.00000
  Pt2 Pt 0.76221 0.66670 0.33320 1.00000
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