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PaCdPtN

Alexandria ALEX

Alex-ID: agm005202808 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaCdPtN
Alex-ID
agm005202808
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
146.89
ų
Cell a
3.9615
Å
Cell b
3.9615
Å
Cell c
9.3598
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCdPtN
Pa
2.00 · 25.0%
Cd
2.00 · 25.0%
Pt
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-1.0586
eV/atom
Corrected total energy
-57.3942
eV
Raw total energy
-57.3942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
3.3682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1571_spg129

Decomposition

PaPt3 Cd4Pt Pa2N3 PaPt2

Computed at

2022-07-10 15:27:26.185906

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: agm005202808).

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 agm005202808
data_agm005202808
_cell_length_a     3.96151
_cell_length_b     3.96151
_cell_length_c     9.35981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.88886
_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 0.00000 0.50000 0.87571 1.00000
  Pa2 Pa 0.50000 0.00000 0.12429 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.00000 0.71615 1.00000
  Pt2 Pt 0.00000 0.50000 0.28385 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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