Re2Pt(CO)12

Alexandria ALEX

Alex-ID: agm005230116 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Re2Pt(CO)12

Alex-ID

agm005230116

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

518.64

Å³

Cell a

6.8728

Cell b

7.6138

Cell c

10.5283

α angle

71.17

β angle

84.08

γ angle

87.65

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Re2Pt(CO)12

2.00 · 7.4%

1.00 · 3.7%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.2364

eV/atom

Formation energy

-0.9853

eV/atom

Corrected total energy

-227.7723

Raw total energy

-219.3448

Electronic Structure

Indirect band gap

1.8861

Direct band gap

1.9055

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12D12_11_spg2

Decomposition

ReO3 C Pt CO2

Computed at

2023-05-11 06:30:16.198279

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: agm005230116).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005230116
data_agm005230116
_cell_length_a     6.87285
_cell_length_b     7.61381
_cell_length_c     10.52827
_cell_angle_alpha  71.17032
_cell_angle_beta   84.07793
_cell_angle_gamma  87.64821
_cell_volume       518.64413
_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
  Re1 Re 0.78990 0.88721 0.26567 1.00000
  Re2 Re 0.21010 0.11279 0.73433 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  C1 C 0.30796 0.32165 0.78723 1.00000
  C2 C 0.90582 0.10624 0.29491 1.00000
  C3 C 0.09418 0.89376 0.70509 1.00000
  C4 C 0.69204 0.67835 0.21277 1.00000
  C5 C 0.90109 0.24574 0.96844 1.00000
  C6 C 0.43166 0.95334 0.81836 1.00000
  C7 C 0.97205 0.26112 0.66939 1.00000
  C8 C 0.02795 0.73888 0.33061 1.00000
  C9 C 0.56834 0.04666 0.18164 1.00000
  C10 C 0.35476 0.19147 0.55803 1.00000
  C11 C 0.09891 0.75426 0.03156 1.00000
  C12 C 0.64524 0.80853 0.44197 1.00000
  O1 O 0.02701 0.76846 0.68579 1.00000
  O2 O 0.44359 0.23752 0.45237 1.00000
  O3 O 0.16005 0.60457 0.05179 1.00000
  O4 O 0.36590 0.44166 0.81758 1.00000
  O5 O 0.16623 0.65450 0.36995 1.00000
  O6 O 0.97299 0.23154 0.31421 1.00000
  O7 O 0.83995 0.39543 0.94821 1.00000
  O8 O 0.63410 0.55834 0.18242 1.00000
  O9 O 0.56207 0.86260 0.86522 1.00000
  O10 O 0.43793 0.13740 0.13478 1.00000
  O11 O 0.55641 0.76248 0.54763 1.00000
  O12 O 0.83377 0.34550 0.63005 1.00000

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