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Pt3C

Alexandria ALEX

Alex-ID: agm005495460 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt3C
Alex-ID
agm005495460
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.68
ų
Cell a
9.4291
Å
Cell b
9.4291
Å
Cell c
9.4291
Å
α angle
155.80
°
β angle
155.80
°
γ angle
34.48
°

Composition

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

Energy & Stability

Energy above hull
0.6737
eV/atom
Formation energy
0.6737
eV/atom
Corrected total energy
-49.5865
eV
Raw total energy
-49.5865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1198_spg139

Decomposition

C Pt

Computed at

2023-03-18 16:56:09.155607

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: agm005495460).

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 agm005495460
data_agm005495460
_cell_length_a     9.42906
_cell_length_b     9.42906
_cell_length_c     9.42906
_cell_angle_alpha  155.80385
_cell_angle_beta   155.80385
_cell_angle_gamma  34.48289
_cell_volume       140.67643
_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 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.75000 0.25000 0.50000 1.00000
  Pt4 Pt 0.25000 0.75000 0.50000 1.00000
  Pt5 Pt 0.89995 0.89995 0.00000 1.00000
  Pt6 Pt 0.10005 0.10005 0.00000 1.00000
  C1 C 0.79548 0.79548 0.00000 1.00000
  C2 C 0.20452 0.20452 0.00000 1.00000
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