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Ca(CO)4

Alexandria ALEX

Alex-ID: agm005252887 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ca(CO)4
Alex-ID
agm005252887
Elements
3
Sites
18
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
251.21
ų
Cell a
7.1384
Å
Cell b
7.1384
Å
Cell c
7.1384
Å
α angle
121.47
°
β angle
121.47
°
γ angle
87.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(CO)4
Ca
2.00 · 11.1%
C
8.00 · 44.4%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3273
eV/atom
Formation energy
-1.4615
eV/atom
Corrected total energy
-143.7673
eV
Raw total energy
-138.1490
eV

Electronic Structure

Indirect band gap
3.7718
eV
Direct band gap
3.8224
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_198_spg141

Decomposition

CaCO3 CO2 C

Computed at

2023-05-07 12:35:22.888643

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: agm005252887).

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 agm005252887
data_agm005252887
_cell_length_a     7.13835
_cell_length_b     7.13835
_cell_length_c     7.13835
_cell_angle_alpha  121.47430
_cell_angle_beta   121.47430
_cell_angle_gamma  87.46486
_cell_volume       251.20617
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  C1 C 0.05900 0.05900 0.00000 1.00000
  C2 C 0.80900 0.30900 0.50000 1.00000
  C3 C 0.69100 0.19100 0.50000 1.00000
  C4 C 0.94100 0.94100 0.00000 1.00000
  C5 C 0.19872 0.19872 0.00000 1.00000
  C6 C 0.94872 0.44872 0.50000 1.00000
  C7 C 0.55128 0.05128 0.50000 1.00000
  C8 C 0.80128 0.80128 0.00000 1.00000
  O1 O 0.25776 0.41753 0.15977 1.00000
  O2 O 0.16753 0.50776 0.65977 1.00000
  O3 O 0.84798 0.50776 0.34023 1.00000
  O4 O 0.25776 0.09798 0.84023 1.00000
  O5 O 0.49224 0.83247 0.34023 1.00000
  O6 O 0.58247 0.74224 0.84023 1.00000
  O7 O 0.90202 0.74224 0.15977 1.00000
  O8 O 0.49224 0.15202 0.65977 1.00000
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