Mn2Pt(CO)12

Alexandria ALEX

Alex-ID: agm005259778 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mn2Pt(CO)12

Alex-ID

agm005259778

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

492.39

Å³

Cell a

6.7555

Cell b

7.6596

Cell c

10.2218

α angle

69.64

β angle

83.45

γ angle

86.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2Pt(CO)12

2.00 · 7.4%

1.00 · 3.7%

12.00 · 44.4%

Energy & Stability

Energy above hull

0.5486

eV/atom

Formation energy

-0.7867

eV/atom

Corrected total energy

-215.8527

Raw total energy

-204.0635

Electronic Structure

Indirect band gap

1.8073

Direct band gap

1.8101

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12D12_11_spg2

Decomposition

MnCO3 C Pt CO2

Computed at

2023-05-11 01:42:18.638037

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: agm005259778).

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 agm005259778
data_agm005259778
_cell_length_a     6.75546
_cell_length_b     7.65964
_cell_length_c     10.22178
_cell_angle_alpha  69.64015
_cell_angle_beta   83.44855
_cell_angle_gamma  86.03405
_cell_volume       492.39144
_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
  Mn1 Mn 0.20636 0.11462 0.73098 1.00000
  Mn2 Mn 0.79364 0.88538 0.26902 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  C1 C 0.97527 0.25092 0.67108 1.00000
  C2 C 0.34279 0.18971 0.55900 1.00000
  C3 C 0.41742 0.96571 0.81592 1.00000
  C4 C 0.89862 0.24798 0.96801 1.00000
  C5 C 0.58258 0.03429 0.18408 1.00000
  C6 C 0.65721 0.81029 0.44100 1.00000
  C7 C 0.90099 0.08927 0.29112 1.00000
  C8 C 0.02473 0.74908 0.32892 1.00000
  C9 C 0.10138 0.75202 0.03199 1.00000
  C10 C 0.70815 0.69353 0.21841 1.00000
  C11 C 0.29185 0.30647 0.78159 1.00000
  C12 C 0.09901 0.91073 0.70888 1.00000
  O1 O 0.56791 0.76406 0.55083 1.00000
  O2 O 0.43209 0.23594 0.44917 1.00000
  O3 O 0.96772 0.21308 0.30972 1.00000
  O4 O 0.34909 0.42560 0.81099 1.00000
  O5 O 0.16371 0.60126 0.05224 1.00000
  O6 O 0.55312 0.87640 0.86546 1.00000
  O7 O 0.44688 0.12360 0.13454 1.00000
  O8 O 0.83191 0.33464 0.62996 1.00000
  O9 O 0.03228 0.78692 0.69028 1.00000
  O10 O 0.16809 0.66536 0.37004 1.00000
  O11 O 0.65091 0.57440 0.18901 1.00000
  O12 O 0.83629 0.39874 0.94776 1.00000

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