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BaZnPt

Alexandria ALEX

Alex-ID: agm002324601 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
BaZnPt
Alex-ID
agm002324601
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
228.35
ų
Cell a
4.4190
Å
Cell b
7.7267
Å
Cell c
7.7267
Å
α angle
120.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnPt
Zn
3.00 · 33.3%
Ba
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.5435
eV/atom
Corrected total energy
-32.7583
eV
Raw total energy
-32.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

BaZnPt

Computed at

2018-10-05 03:46:02

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: agm002324601).

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 agm002324601
data_agm002324601
_cell_length_a     4.41896
_cell_length_b     7.72666
_cell_length_c     7.72666
_cell_angle_alpha  120.05320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.35013
_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
  Zn1 Zn 0.50000 0.78706 0.78706 1.00000
  Zn2 Zn 0.50000 0.21331 0.00029 1.00000
  Zn3 Zn 0.50000 0.00029 0.21331 1.00000
  Ba1 Ba 0.00000 0.99995 0.57808 1.00000
  Ba2 Ba 0.00000 0.57808 0.99995 1.00000
  Ba3 Ba 0.00000 0.42207 0.42207 1.00000
  Pt1 Pt 0.00000 0.99996 0.99996 1.00000
  Pt2 Pt 0.50000 0.33310 0.66626 1.00000
  Pt3 Pt 0.50000 0.66626 0.33310 1.00000
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