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Ba8AgPt4

Alexandria ALEX

Alex-ID: agm098166104 · Space group: P3m1 (#156)

Basic Information

Formula
Ba8AgPt4
Alex-ID
agm098166104
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
567.97
ų
Cell a
7.5181
Å
Cell b
9.3401
Å
Cell c
9.3396
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8AgPt4
Ba
8.00 · 61.5%
Ag
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.5728
eV/atom
Corrected total energy
-50.0322
eV
Raw total energy
-50.0322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Ba2Pt BaAg2 BaPt

Computed at

2025-06-01 23:22:04

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: agm098166104).

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 agm098166104
data_agm098166104
_cell_length_a     7.51812
_cell_length_b     9.34012
_cell_length_c     9.33964
_cell_angle_alpha  119.99997
_cell_angle_beta   89.99806
_cell_angle_gamma  89.99808
_cell_volume       567.96667
_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 0.78177 0.16070 0.32144 1.00000
  Ba2 Ba 0.78178 0.16071 0.83926 1.00000
  Ba3 Ba 0.77109 0.66665 0.33332 1.00000
  Ba4 Ba 0.78174 0.67861 0.83931 1.00000
  Ba5 Ba 0.22609 0.34754 0.17378 1.00000
  Ba6 Ba 0.21800 0.33329 0.66665 1.00000
  Ba7 Ba 0.22615 0.82622 0.17371 1.00000
  Ba8 Ba 0.22615 0.82621 0.65251 1.00000
  Ag1 Ag 0.46441 0.00010 0.00004 1.00000
  Pt1 Pt 0.03975 0.00002 0.00001 1.00000
  Pt2 Pt 0.99440 0.99937 0.49969 1.00000
  Pt3 Pt 0.99434 0.50029 0.00055 1.00000
  Pt4 Pt 0.99433 0.50028 0.49974 1.00000
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