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Ba2Ga7Pt

Alexandria ALEX

Alex-ID: agm048800173 · Space group: P4mm (#99)

Basic Information

Formula
Ba2Ga7Pt
Alex-ID
agm048800173
Elements
3
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
228.42
ų
Cell a
4.5665
Å
Cell b
4.5665
Å
Cell c
10.9534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ga7Pt
Ba
2.00 · 20.0%
Ga
7.00 · 70.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5486
eV/atom
Corrected total energy
-36.6251
eV
Raw total energy
-36.6251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1887_spg99

Decomposition

Ba2Ga7Pt

Computed at

2025-01-18 00:04:36

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: agm048800173).

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 agm048800173
data_agm048800173
_cell_length_a     4.56655
_cell_length_b     4.56655
_cell_length_c     10.95342
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.41548
_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 0.99872 1.00000
  Ba2 Ba 0.50000 0.50000 0.49311 1.00000
  Ga1 Ga 0.00000 0.50000 0.24169 1.00000
  Ga2 Ga 0.50000 0.00000 0.75141 1.00000
  Ga3 Ga 0.50000 0.00000 0.24169 1.00000
  Ga4 Ga 0.00000 0.50000 0.75141 1.00000
  Ga5 Ga 0.00000 0.00000 0.61981 1.00000
  Ga6 Ga 0.00000 0.00000 0.37832 1.00000
  Ga7 Ga 0.50000 0.50000 0.89332 1.00000
  Pt1 Pt 0.50000 0.50000 0.13049 1.00000
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