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Pt5C4

Alexandria ALEX

Alex-ID: agm005504763 · Space group: I4/mmm (#139)

Basic Information

Formula
Pt5C4
Alex-ID
agm005504763
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.45
ų
Cell a
7.1866
Å
Cell b
7.1866
Å
Cell c
7.1866
Å
α angle
92.36
°
β angle
92.36
°
γ angle
156.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt5C4
Pt
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.6451
eV/atom
Formation energy
1.6451
eV/atom
Corrected total energy
-52.5296
eV
Raw total energy
-52.5296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
6.8738
Total magnetisation
0.6863
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

C Pt

Computed at

2023-03-19 12:17:08.988755

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: agm005504763).

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 agm005504763
data_agm005504763
_cell_length_a     7.18662
_cell_length_b     7.18662
_cell_length_c     7.18662
_cell_angle_alpha  92.36046
_cell_angle_beta   92.36046
_cell_angle_gamma  156.58171
_cell_volume       144.44856
_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 0.00000 0.00000 1.00000
  Pt2 Pt 0.33210 0.66790 0.00000 1.00000
  Pt3 Pt 0.66790 0.33210 0.00000 1.00000
  Pt4 Pt 0.66790 0.66790 0.33581 1.00000
  Pt5 Pt 0.33210 0.33210 0.66419 1.00000
  C1 C 0.21637 0.00000 0.21637 1.00000
  C2 C 0.78363 0.00000 0.78363 1.00000
  C3 C 0.00000 0.78363 0.78363 1.00000
  C4 C 0.00000 0.21637 0.21637 1.00000
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