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Pt3C

Alexandria ALEX

Alex-ID: agm005495477 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pt3C
Alex-ID
agm005495477
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
121.17
ų
Cell a
7.1242
Å
Cell b
7.1242
Å
Cell c
2.7567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt3C
Pt
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6417
eV/atom
Formation energy
0.6417
eV/atom
Corrected total energy
-49.8425
eV
Raw total energy
-49.8425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1235_spg176

Decomposition

C Pt

Computed at

2023-03-18 16:46:26.626603

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: agm005495477).

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 agm005495477
data_agm005495477
_cell_length_a     7.12416
_cell_length_b     7.12416
_cell_length_c     2.75667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.16665
_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 0.79961 0.59922 0.25000 1.00000
  Pt2 Pt 0.40078 0.20039 0.25000 1.00000
  Pt3 Pt 0.79961 0.20039 0.25000 1.00000
  Pt4 Pt 0.20039 0.40078 0.75000 1.00000
  Pt5 Pt 0.59922 0.79961 0.75000 1.00000
  Pt6 Pt 0.20039 0.79961 0.75000 1.00000
  C1 C 0.33333 0.66667 0.25000 1.00000
  C2 C 0.66667 0.33333 0.75000 1.00000
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