Navigation

HEAS Data Platform · Materials Science Database

Ba6InPt2

Alexandria ALEX

Alex-ID: agm005695210 · Space group: Immm (#71)

Basic Information

Formula
Ba6InPt2
Alex-ID
agm005695210
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
724.65
ų
Cell a
9.8223
Å
Cell b
9.8223
Å
Cell c
9.8223
Å
α angle
104.72
°
β angle
109.77
°
γ angle
114.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6InPt2
Ba
12.00 · 66.7%
In
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.4674
eV/atom
Corrected total energy
-61.3771
eV
Raw total energy
-61.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
16.3245
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

BaIn Ba2Pt Ba3Pt

Computed at

2023-07-12 20:37:47.967806

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: agm005695210).

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 agm005695210
data_agm005695210
_cell_length_a     9.82234
_cell_length_b     9.82234
_cell_length_c     9.82234
_cell_angle_alpha  104.71576
_cell_angle_beta   109.76518
_cell_angle_gamma  114.06733
_cell_volume       724.64850
_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 0.46306 0.28769 0.17536 1.00000
  Ba2 Ba 0.53694 0.71231 0.82464 1.00000
  Ba3 Ba 0.88767 0.71231 0.17536 1.00000
  Ba4 Ba 0.11233 0.28769 0.82464 1.00000
  Ba5 Ba 0.19359 0.75865 0.95224 1.00000
  Ba6 Ba 0.80641 0.24135 0.04776 1.00000
  Ba7 Ba 0.80641 0.75865 0.56506 1.00000
  Ba8 Ba 0.19359 0.24135 0.43494 1.00000
  Ba9 Ba 0.32145 0.98324 0.66179 1.00000
  Ba10 Ba 0.67855 0.01676 0.33821 1.00000
  Ba11 Ba 0.67855 0.34034 0.66179 1.00000
  Ba12 Ba 0.32145 0.65966 0.33821 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.37804 0.87804 1.00000
  Pt2 Pt 0.50000 0.62196 0.12196 1.00000
  Pt3 Pt 0.31430 1.00000 0.31430 1.00000
  Pt4 Pt 0.68570 0.00000 0.68570 1.00000
Get direct link