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Mg(CO3)2

Alexandria ALEX

Alex-ID: agm005246744 · Space group: C2/c (#15)

Basic Information

Formula
Mg(CO3)2
Alex-ID
agm005246744
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.14
ų
Cell a
5.1636
Å
Cell b
5.1636
Å
Cell c
11.4213
Å
α angle
71.30
°
β angle
71.30
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CO3)2
Mg
2.00 · 11.1%
C
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-1.8506
eV/atom
Corrected total energy
-132.8949
eV
Raw total energy
-124.4674
eV

Electronic Structure

Indirect band gap
0.5579
eV
Direct band gap
0.8730
eV
DOS at Fermi level
-0.3390
Total magnetisation
3.9997
μB

Additional Information

Prototype ID

AB2C6_1661_spg15

Decomposition

MgO8 MgCO3 CO2

Computed at

2023-05-07 13:49:33.629601

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: agm005246744).

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 agm005246744
data_agm005246744
_cell_length_a     5.16356
_cell_length_b     5.16356
_cell_length_c     11.42127
_cell_angle_alpha  71.30339
_cell_angle_beta   71.30339
_cell_angle_gamma  60.06830
_cell_volume       245.14424
_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 0.09822 0.90178 0.75000 1.00000
  Mg2 Mg 0.90178 0.09822 0.25000 1.00000
  C1 C 0.37925 0.18469 0.85931 1.00000
  C2 C 0.81531 0.62075 0.64069 1.00000
  C3 C 0.62075 0.81531 0.14069 1.00000
  C4 C 0.18469 0.37925 0.35931 1.00000
  O1 O 0.23722 0.46854 0.86152 1.00000
  O2 O 0.53146 0.76278 0.63848 1.00000
  O3 O 0.76278 0.53146 0.13848 1.00000
  O4 O 0.46854 0.23722 0.36152 1.00000
  O5 O 0.66396 0.04051 0.86075 1.00000
  O6 O 0.95949 0.33604 0.63925 1.00000
  O7 O 0.33604 0.95949 0.13925 1.00000
  O8 O 0.04051 0.66396 0.36075 1.00000
  O9 O 0.95771 0.76401 0.64008 1.00000
  O10 O 0.23599 0.04229 0.85992 1.00000
  O11 O 0.04229 0.23599 0.35992 1.00000
  O12 O 0.76401 0.95771 0.14008 1.00000
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