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Ba4Pt5

Alexandria ALEX

Alex-ID: agm005504952 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Pt5
Alex-ID
agm005504952
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.80
ų
Cell a
7.8905
Å
Cell b
7.8905
Å
Cell c
7.8905
Å
α angle
94.95
°
β angle
94.95
°
γ angle
145.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Pt5
Ba
4.00 · 44.4%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4989
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-40.3592
eV
Raw total energy
-40.3592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
5.8198
Total magnetisation
0.5357
μB

Additional Information

Prototype ID

A4B5_62_spg139

Decomposition

BaPt Ba2Pt3

Computed at

2023-03-19 11:54:26.228466

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: agm005504952).

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 agm005504952
data_agm005504952
_cell_length_a     7.89052
_cell_length_b     7.89052
_cell_length_c     7.89052
_cell_angle_alpha  94.95411
_cell_angle_beta   94.95411
_cell_angle_gamma  145.82078
_cell_volume       263.79896
_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 0.28251 0.28251 1.00000
  Ba2 Ba 0.00000 0.71749 0.71749 1.00000
  Ba3 Ba 0.28251 0.00000 0.28251 1.00000
  Ba4 Ba 0.71749 0.00000 0.71749 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.36562 0.36562 0.73125 1.00000
  Pt3 Pt 0.36562 0.63438 0.00000 1.00000
  Pt4 Pt 0.63438 0.36562 0.00000 1.00000
  Pt5 Pt 0.63438 0.63438 0.26875 1.00000
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