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Ba(Pa3Pt4)2

Alexandria ALEX

Alex-ID: agm072196353 · Space group: R-3 (#148)

Basic Information

Formula
Ba(Pa3Pt4)2
Alex-ID
agm072196353
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
352.56
ų
Cell a
7.3419
Å
Cell b
7.3419
Å
Cell c
7.3419
Å
α angle
73.00
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Pa3Pt4)2
Ba
1.00 · 6.7%
Pa
6.00 · 40.0%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
-0.6955
eV/atom
Corrected total energy
-118.0522
eV
Raw total energy
-118.0522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.2416
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Pa3Pt4 Ba2Pt PaPt

Computed at

2024-10-05 10:04:35.106511

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: agm072196353).

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 agm072196353
data_agm072196353
_cell_length_a     7.34190
_cell_length_b     7.34190
_cell_length_c     7.34190
_cell_angle_alpha  73.00309
_cell_angle_beta   73.00309
_cell_angle_gamma  73.00309
_cell_volume       352.55566
_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
  Pa1 Pa 0.85177 0.58856 0.35033 1.00000
  Pa2 Pa 0.58856 0.35033 0.85177 1.00000
  Pa3 Pa 0.35033 0.85177 0.58856 1.00000
  Pa4 Pa 0.14823 0.41144 0.64967 1.00000
  Pa5 Pa 0.41144 0.64967 0.14823 1.00000
  Pa6 Pa 0.64967 0.14823 0.41144 1.00000
  Pt1 Pt 0.71125 0.71125 0.71125 1.00000
  Pt2 Pt 0.28875 0.28875 0.28875 1.00000
  Pt3 Pt 0.18463 0.56267 0.93850 1.00000
  Pt4 Pt 0.56267 0.93850 0.18463 1.00000
  Pt5 Pt 0.93850 0.18463 0.56267 1.00000
  Pt6 Pt 0.81537 0.43733 0.06150 1.00000
  Pt7 Pt 0.43733 0.06150 0.81537 1.00000
  Pt8 Pt 0.06150 0.81537 0.43733 1.00000
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