CoBi(CO)3

Alexandria ALEX

Alex-ID: agm006227883 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula

CoBi(CO)3

Alex-ID

agm006227883

Elements

Sites

Space group

I4_1/amd (#141)

Crystal system

tetragonal

Volume

1,311.00

Å³

Cell a

12.3241

Cell b

12.3241

Cell c

12.3241

α angle

100.62

β angle

100.62

γ angle

129.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoBi(CO)3

8.00 · 12.5%

24.00 · 37.5%

Energy & Stability

Energy above hull

0.3536

eV/atom

Formation energy

-0.7179

eV/atom

Corrected total energy

-474.3509

Raw total energy

-442.5039

Electronic Structure

Indirect band gap

1.5783

Direct band gap

1.5983

DOS at Fermi level

-0.0001

Total magnetisation

0.4030

μB

Additional Information

Prototype ID

ABC3D3_44_spg141

Decomposition

CoCO3 Bi2CO5 Co C

Computed at

2024-05-02 16:33:49.591298

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: agm006227883).

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 agm006227883
data_agm006227883
_cell_length_a     12.32409
_cell_length_b     12.32409
_cell_length_c     12.32409
_cell_angle_alpha  100.62176
_cell_angle_beta   100.62176
_cell_angle_gamma  129.14986
_cell_volume       1311.00187
_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
  Co1 Co 0.39275 0.03324 0.64049 1.00000
  Co2 Co 0.39275 0.75226 0.35951 1.00000
  Co3 Co 0.28324 0.14275 0.14049 1.00000
  Co4 Co 0.00226 0.14275 0.85951 1.00000
  Co5 Co 0.85725 0.71676 0.85951 1.00000
  Co6 Co 0.85725 0.99774 0.14049 1.00000
  Co7 Co 0.96676 0.60725 0.35951 1.00000
  Co8 Co 0.24774 0.60725 0.64049 1.00000
  Bi1 Bi 0.46874 0.86428 0.60446 1.00000
  Bi2 Bi 0.11428 0.21874 0.10446 1.00000
  Bi3 Bi 0.11428 0.00982 0.89554 1.00000
  Bi4 Bi 0.25982 0.86428 0.39554 1.00000
  Bi5 Bi 0.78126 0.88572 0.89554 1.00000
  Bi6 Bi 0.13572 0.53126 0.39554 1.00000
  Bi7 Bi 0.13572 0.74018 0.60446 1.00000
  Bi8 Bi 0.99018 0.88572 0.10446 1.00000
  C1 C 0.55771 0.18434 0.62663 1.00000
  C2 C 0.55771 0.93107 0.37337 1.00000
  C3 C 0.43434 0.30771 0.12663 1.00000
  C4 C 0.18107 0.30771 0.87337 1.00000
  C5 C 0.69229 0.56566 0.87337 1.00000
  C6 C 0.69229 0.81893 0.12663 1.00000
  C7 C 0.81566 0.44229 0.37337 1.00000
  C8 C 0.06893 0.44229 0.62663 1.00000
  C9 C 0.45558 0.07627 0.79532 1.00000
  C10 C 0.45558 0.66026 0.37931 1.00000
  C11 C 0.32627 0.20558 0.29532 1.00000
  C12 C 0.32627 0.03095 0.12069 1.00000
  C13 C 0.28095 0.07627 0.62069 1.00000
  C14 C 0.28095 0.66026 0.20468 1.00000
  C15 C 0.91026 0.20558 0.87931 1.00000
  C16 C 0.91026 0.03095 0.70468 1.00000
  C17 C 0.79442 0.67373 0.70468 1.00000
  C18 C 0.79442 0.08974 0.12069 1.00000
  C19 C 0.92373 0.54442 0.20468 1.00000
  C20 C 0.92373 0.71905 0.37931 1.00000
  C21 C 0.96905 0.67373 0.87931 1.00000
  C22 C 0.96905 0.08974 0.29532 1.00000
  C23 C 0.33974 0.54442 0.62069 1.00000
  C24 C 0.33974 0.71905 0.79532 1.00000
  O1 O 0.66753 0.29341 0.62588 1.00000
  O2 O 0.66753 0.04165 0.37412 1.00000
  O3 O 0.54341 0.41753 0.12588 1.00000
  O4 O 0.29165 0.41753 0.87412 1.00000
  O5 O 0.58247 0.45659 0.87412 1.00000
  O6 O 0.58247 0.70835 0.12588 1.00000
  O7 O 0.70659 0.33247 0.37412 1.00000
  O8 O 0.95835 0.33247 0.62588 1.00000
  O9 O 0.49784 0.11582 0.89934 1.00000
  O10 O 0.49784 0.59850 0.38202 1.00000
  O11 O 0.36582 0.24784 0.39934 1.00000
  O12 O 0.36582 0.96648 0.11798 1.00000
  O13 O 0.21648 0.11582 0.61798 1.00000
  O14 O 0.21648 0.59850 0.10066 1.00000
  O15 O 0.84850 0.24784 0.88202 1.00000
  O16 O 0.84850 0.96648 0.60066 1.00000
  O17 O 0.75216 0.63418 0.60066 1.00000
  O18 O 0.75216 0.15150 0.11798 1.00000
  O19 O 0.88418 0.50216 0.10066 1.00000
  O20 O 0.88418 0.78352 0.38202 1.00000
  O21 O 0.03352 0.63418 0.88202 1.00000
  O22 O 0.03352 0.15150 0.39934 1.00000
  O23 O 0.40150 0.50216 0.61798 1.00000
  O24 O 0.40150 0.78352 0.89934 1.00000

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