Navigation

HEAS Data Platform · Materials Science Database

Pa2CdPt2

Alexandria ALEX

Alex-ID: agm002332011 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2CdPt2
Alex-ID
agm002332011
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
224.02
ų
Cell a
3.6429
Å
Cell b
7.8419
Å
Cell c
7.8419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2CdPt2
Pa
4.00 · 40.0%
Pt
4.00 · 40.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7766
eV/atom
Corrected total energy
-71.9605
eV
Raw total energy
-71.9605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2959
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Pa2CdPt2

Computed at

2019-02-10 12:42:31

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: agm002332011).

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 agm002332011
data_agm002332011
_cell_length_a     3.64288
_cell_length_b     7.84190
_cell_length_c     7.84190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.02020
_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 0.50000 0.67199 0.82801 1.00000
  Pa2 Pa 0.50000 0.82801 0.32801 1.00000
  Pa3 Pa 0.50000 0.17199 0.67199 1.00000
  Pa4 Pa 0.50000 0.32801 0.17199 1.00000
  Pt1 Pt 0.00000 0.36886 0.86886 1.00000
  Pt2 Pt 0.00000 0.13114 0.36886 1.00000
  Pt3 Pt 0.00000 0.86886 0.63114 1.00000
  Pt4 Pt 0.00000 0.63114 0.13114 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
Get direct link