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Ba4AgPt3

Alexandria ALEX

Alex-ID: agm006103136 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba4AgPt3
Alex-ID
agm006103136
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
254.45
ų
Cell a
4.4488
Å
Cell b
4.8185
Å
Cell c
11.8698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AgPt3
Pt
3.00 · 37.5%
Ba
4.00 · 50.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.6079
eV/atom
Corrected total energy
-33.6693
eV
Raw total energy
-33.6693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_77_spg25

Decomposition

Ba2Pt BaAg2 BaPt

Computed at

2023-09-13 17:10:58.874080

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: agm006103136).

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 agm006103136
data_agm006103136
_cell_length_a     4.44879
_cell_length_b     4.81852
_cell_length_c     11.86984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.44924
_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
  Pt1 Pt 0.00000 0.50000 0.57770 1.00000
  Pt2 Pt 0.00000 0.00000 0.42351 1.00000
  Pt3 Pt 0.50000 0.00000 0.92993 1.00000
  Ba1 Ba 0.50000 0.50000 0.37455 1.00000
  Ba2 Ba 0.00000 0.50000 0.85045 1.00000
  Ba3 Ba 0.00000 0.00000 0.14242 1.00000
  Ba4 Ba 0.50000 0.00000 0.63636 1.00000
  Ag1 Ag 0.50000 0.50000 0.06508 1.00000
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