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BaPt7

Alexandria ALEX

Alex-ID: agm005488617 · Space group: Fm-3m (#225)

Basic Information

Formula
BaPt7
Alex-ID
agm005488617
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
142.23
ų
Cell a
5.8591
Å
Cell b
5.8591
Å
Cell c
5.8591
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPt7
Ba
1.00 · 12.5%
Pt
7.00 · 87.5%

Energy & Stability

Energy above hull
0.4622
eV/atom
Formation energy
0.1206
eV/atom
Corrected total energy
-43.5738
eV
Raw total energy
-43.5738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0806
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

BaPt5 Pt

Computed at

2023-03-18 08:37:20.119864

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: agm005488617).

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 agm005488617
data_agm005488617
_cell_length_a     5.85910
_cell_length_b     5.85910
_cell_length_c     5.85910
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       142.22566
_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
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.50000 0.00000 0.50000 1.00000
  Pt4 Pt 0.00000 0.50000 0.00000 1.00000
  Pt5 Pt 0.50000 0.50000 0.00000 1.00000
  Pt6 Pt 0.00000 0.50000 0.50000 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
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