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Ba3Al2Pt7

Alexandria ALEX

Alex-ID: agm025174863 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Al2Pt7
Alex-ID
agm025174863
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
250.98
ų
Cell a
9.2714
Å
Cell b
9.2714
Å
Cell c
9.2714
Å
α angle
36.38
°
β angle
36.38
°
γ angle
36.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al2Pt7
Ba
3.00 · 25.0%
Al
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8432
eV/atom
Corrected total energy
-65.9942
eV
Raw total energy
-65.9942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ba3Al2Pt7

Computed at

2024-11-01 12:07:33.969105

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: agm025174863).

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 agm025174863
data_agm025174863
_cell_length_a     9.27144
_cell_length_b     9.27144
_cell_length_c     9.27144
_cell_angle_alpha  36.38237
_cell_angle_beta   36.38237
_cell_angle_gamma  36.38237
_cell_volume       250.98006
_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
  Ba2 Ba 0.85860 0.85860 0.85860 1.00000
  Ba3 Ba 0.14140 0.14140 0.14140 1.00000
  Al1 Al 0.66858 0.66858 0.66858 1.00000
  Al2 Al 0.33142 0.33142 0.33142 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.42886 0.42886 0.92015 1.00000
  Pt3 Pt 0.42886 0.92015 0.42886 1.00000
  Pt4 Pt 0.92015 0.42886 0.42886 1.00000
  Pt5 Pt 0.57114 0.57114 0.07985 1.00000
  Pt6 Pt 0.07985 0.57114 0.57114 1.00000
  Pt7 Pt 0.57114 0.07985 0.57114 1.00000
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