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Ba2Zn5Pt4

Alexandria ALEX

Alex-ID: agm005652591 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Zn5Pt4
Alex-ID
agm005652591
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
236.17
ų
Cell a
5.8544
Å
Cell b
6.0418
Å
Cell c
8.1745
Å
α angle
80.01
°
β angle
69.02
°
γ angle
61.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn5Pt4
Ba
2.00 · 18.2%
Zn
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.5583
eV/atom
Corrected total energy
-40.7295
eV
Raw total energy
-40.7295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
2.8367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_188_spg69

Decomposition

BaZnPt BaZn3Pt2 BaZn2Pt3

Computed at

2023-06-22 20:22:38.526026

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: agm005652591).

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 agm005652591
data_agm005652591
_cell_length_a     5.85439
_cell_length_b     6.04181
_cell_length_c     8.17452
_cell_angle_alpha  80.00919
_cell_angle_beta   69.01718
_cell_angle_gamma  61.02091
_cell_volume       236.16719
_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 0.85039 1.00000 0.29923 1.00000
  Ba2 Ba 0.14961 0.00000 0.70077 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.25000 0.50000 0.50000 1.00000
  Zn5 Zn 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.78249 0.68613 0.74888 1.00000
  Pt2 Pt 0.21751 0.31387 0.25112 1.00000
  Pt3 Pt 0.53138 0.68613 0.25112 1.00000
  Pt4 Pt 0.46862 0.31387 0.74888 1.00000
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