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MgCO3

Alexandria ALEX

Alex-ID: agm005508365 · Space group: C222_1 (#20)

Alexandria Database API

Basic Information

Formula
MgCO3
Alex-ID
agm005508365
Elements
3
Sites
10
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
91.99
ų
Cell a
5.1630
Å
Cell b
5.1630
Å
Cell c
3.7125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCO3
Mg
2.00 · 20.0%
C
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3763
eV/atom
Formation energy
-2.0738
eV/atom
Corrected total energy
-72.1242
eV
Raw total energy
-67.9104
eV

Electronic Structure

Indirect band gap
5.1398
eV
Direct band gap
5.2916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_699_spg20

Decomposition

MgCO3

Computed at

2023-03-19 17:21:15.605727

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: agm005508365).

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 agm005508365
data_agm005508365
_cell_length_a     5.16305
_cell_length_b     5.16305
_cell_length_c     3.71249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.63641
_cell_volume       91.99115
_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
  Mg1 Mg 0.21427 0.78573 0.75000 1.00000
  Mg2 Mg 0.78573 0.21427 0.25000 1.00000
  C1 C 0.65186 0.65186 0.00000 1.00000
  C2 C 0.34814 0.34814 0.50000 1.00000
  O1 O 0.58089 0.41911 0.75000 1.00000
  O2 O 0.41911 0.58089 0.25000 1.00000
  O3 O 0.34694 0.10525 0.35976 1.00000
  O4 O 0.65306 0.89475 0.85976 1.00000
  O5 O 0.89475 0.65306 0.14024 1.00000
  O6 O 0.10525 0.34694 0.64024 1.00000
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