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PtPbN

Alexandria ALEX

Alex-ID: agm005704498 · Space group: P2_1/c (#14)

Basic Information

Formula
PtPbN
Alex-ID
agm005704498
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
356.83
ų
Cell a
3.9537
Å
Cell b
7.8645
Å
Cell c
11.4901
Å
α angle
87.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PtPbN
Pt
4.00 · 33.3%
Pb
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-0.0275
eV/atom
Corrected total energy
-71.3258
eV
Raw total energy
-71.3258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0881
eV
DOS at Fermi level
2.5368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

PtPb N2

Computed at

2023-06-18 05:37:04.808725

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: agm005704498).

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 agm005704498
data_agm005704498
_cell_length_a     3.95368
_cell_length_b     7.86446
_cell_length_c     11.49013
_cell_angle_alpha  87.15799
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00002
_cell_volume       356.82967
_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
  Pt1 Pt 0.75002 0.38452 0.36840 1.00000
  Pt2 Pt 0.25002 0.11548 0.63160 1.00000
  Pt3 Pt 0.24998 0.61548 0.63160 1.00000
  Pt4 Pt 0.74998 0.88452 0.36840 1.00000
  Pb1 Pb 0.74996 0.36652 0.61710 1.00000
  Pb2 Pb 0.24996 0.13348 0.38290 1.00000
  Pb3 Pb 0.25004 0.63348 0.38290 1.00000
  Pb4 Pb 0.75004 0.86652 0.61710 1.00000
  N1 N 0.41975 0.05232 0.98070 1.00000
  N2 N 0.91975 0.44768 0.01930 1.00000
  N3 N 0.58025 0.94768 0.01930 1.00000
  N4 N 0.08025 0.55232 0.98070 1.00000
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