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Pa2Zn3Pt

Alexandria ALEX

Alex-ID: agm003427841 · Space group: Fmmm (#69)

Basic Information

Formula
Pa2Zn3Pt
Alex-ID
agm003427841
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
230.86
ų
Cell a
5.5702
Å
Cell b
5.5702
Å
Cell c
9.1503
Å
α angle
114.17
°
β angle
114.17
°
γ angle
69.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Zn3Pt
Pa
4.00 · 33.3%
Zn
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.3911
eV/atom
Corrected total energy
-62.5333
eV
Raw total energy
-62.5333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.1515
Total magnetisation
0.8368
μB

Additional Information

Prototype ID

AB2C3_869_spg69

Decomposition

PaZn2 PaZnPt

Computed at

2022-02-15 21:01:38.053771

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: agm003427841).

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 agm003427841
data_agm003427841
_cell_length_a     5.57019
_cell_length_b     5.57019
_cell_length_c     9.15035
_cell_angle_alpha  114.17239
_cell_angle_beta   114.17239
_cell_angle_gamma  69.79705
_cell_volume       230.85640
_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
  Pa1 Pa 0.75000 0.25000 0.50000 1.00000
  Pa2 Pa 0.72676 0.27324 0.00000 1.00000
  Pa3 Pa 0.25000 0.75000 0.50000 1.00000
  Pa4 Pa 0.27324 0.72676 0.00000 1.00000
  Zn1 Zn 0.83964 0.83964 0.16437 1.00000
  Zn2 Zn 0.67527 0.67527 0.83563 1.00000
  Zn3 Zn 0.16036 0.16036 0.83563 1.00000
  Zn4 Zn 0.32473 0.32473 0.16437 1.00000
  Zn5 Zn 0.16360 0.16360 0.32720 1.00000
  Zn6 Zn 0.83640 0.83640 0.67280 1.00000
  Pt1 Pt 0.66741 0.66741 0.33482 1.00000
  Pt2 Pt 0.33259 0.33259 0.66518 1.00000
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