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Pt5C

Alexandria ALEX

Alex-ID: agm005452085 · Space group: P-62m (#189)

Basic Information

Formula
Pt5C
Alex-ID
agm005452085
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
89.28
ų
Cell a
4.7589
Å
Cell b
4.7589
Å
Cell c
4.5519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5C
Pt
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.9488
eV/atom
Formation energy
0.9488
eV/atom
Corrected total energy
-33.9709
eV
Raw total energy
-33.9709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3640
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

C Pt

Computed at

2023-03-19 07:47:25.572582

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: agm005452085).

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 agm005452085
data_agm005452085
_cell_length_a     4.75893
_cell_length_b     4.75893
_cell_length_c     4.55193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       89.27802
_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 0.66993 0.00000 0.00000 1.00000
  Pt2 Pt 0.33007 0.33007 0.00000 1.00000
  Pt3 Pt 0.00000 0.66993 0.00000 1.00000
  Pt4 Pt 0.66667 0.33333 0.50000 1.00000
  Pt5 Pt 0.33333 0.66667 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
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