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Ba3Pt5

Alexandria ALEX

Alex-ID: agm005489131 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3Pt5
Alex-ID
agm005489131
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.82
ų
Cell a
6.4012
Å
Cell b
6.4012
Å
Cell c
4.7736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Pt5
Ba
3.00 · 37.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5395
eV/atom
Formation energy
-0.1963
eV/atom
Corrected total energy
-37.7784
eV
Raw total energy
-37.7784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1085
eV
DOS at Fermi level
2.6934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_29_spg65

Decomposition

BaPt2 Ba2Pt3

Computed at

2023-03-18 08:35:31.459820

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: agm005489131).

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 agm005489131
data_agm005489131
_cell_length_a     6.40120
_cell_length_b     6.40120
_cell_length_c     4.77364
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.73527
_cell_volume       193.82135
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.76771 0.23229 0.50000 1.00000
  Ba3 Ba 0.23229 0.76771 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.23754 0.23754 0.50000 1.00000
  Pt5 Pt 0.76246 0.76246 0.50000 1.00000
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