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Ba(Al2Pt)3

Alexandria ALEX

Alex-ID: agm005999340 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba(Al2Pt)3
Alex-ID
agm005999340
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
375.90
ų
Cell a
6.8397
Å
Cell b
7.1134
Å
Cell c
8.3159
Å
α angle
111.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Al2Pt)3
Ba
2.00 · 10.0%
Al
12.00 · 60.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
-0.6046
eV/atom
Corrected total energy
-97.4114
eV
Raw total energy
-97.4114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0514
eV
DOS at Fermi level
7.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_380_spg14

Decomposition

Ba(Al2Pt)2 Al3Pt2 BaAl5Pt2

Computed at

2023-09-07 03:40:59

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: agm005999340).

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 agm005999340
data_agm005999340
_cell_length_a     6.83970
_cell_length_b     7.11337
_cell_length_c     8.31591
_cell_angle_alpha  111.70812
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.90283
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.17462 0.93422 0.61410 1.00000
  Al2 Al 0.99909 0.53243 0.67848 1.00000
  Al3 Al 0.29067 0.31568 0.76560 1.00000
  Al4 Al 0.70933 0.68432 0.23440 1.00000
  Al5 Al 0.00091 0.46757 0.32152 1.00000
  Al6 Al 0.82538 0.06578 0.38590 1.00000
  Al7 Al 0.32538 0.43422 0.11410 1.00000
  Al8 Al 0.50091 0.03243 0.17848 1.00000
  Al9 Al 0.20933 0.81568 0.26560 1.00000
  Al10 Al 0.79067 0.18432 0.73440 1.00000
  Al11 Al 0.49909 0.96757 0.82152 1.00000
  Al12 Al 0.67462 0.56578 0.88590 1.00000
  Pt1 Pt 0.85049 0.79330 0.55695 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.14951 0.20670 0.44305 1.00000
  Pt4 Pt 0.64951 0.29330 0.05695 1.00000
  Pt5 Pt 0.00000 0.50000 0.00000 1.00000
  Pt6 Pt 0.35049 0.70670 0.94305 1.00000
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