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Ba3Zn3Pt2

Alexandria ALEX

Alex-ID: agm010050583 · Space group: P-62m (#189)

Basic Information

Formula
Ba3Zn3Pt2
Alex-ID
agm010050583
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
245.85
ų
Cell a
7.8594
Å
Cell b
7.8594
Å
Cell c
4.5958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Zn3Pt2
Ba
3.00 · 37.5%
Zn
3.00 · 37.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.5130
eV/atom
Corrected total energy
-25.8827
eV
Raw total energy
-25.8827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5042
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C3_165_spg189

Decomposition

BaZnPt BaZn5 Ba2ZnPt

Computed at

2024-12-09 22:07:50

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: agm010050583).

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 agm010050583
data_agm010050583
_cell_length_a     7.85943
_cell_length_b     7.85943
_cell_length_c     4.59583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       245.85335
_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 0.65566 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.65566 0.50000 1.00000
  Ba3 Ba 0.34434 0.34434 0.50000 1.00000
  Zn1 Zn 0.34226 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.34226 0.00000 1.00000
  Zn3 Zn 0.65774 0.65774 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
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