Tags: Calcite Calcium carbonate High pressure experimental phase

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-2.672 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.016 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

2.66 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Band Gap
4.810 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P1 [2]
-P 1
Point Group
Crystal System

Electronic Structure

Topological data for ICSD ID 186773 from Topological Materials Database
Topological Classification
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNO3 (mp-675625) 0.5701 0.012 3
KNO3 (mp-672644) 0.5357 0.044 3
TlCO2 (mp-556745) 0.5022 0.042 3
Pb(CO2)2 (mp-22747) 0.5287 0.063 3
CaBO3 (mp-1084760) 0.5721 0.101 3
NaHCO2 (mp-23684) 0.5879 0.089 4
CaH2(CO2)2 (mp-23685) 0.5386 0.128 4
Ca2BClO3 (mp-554263) 0.6221 0.000 4
BaH2(CO2)2 (mp-601226) 0.5999 0.192 4
CdH2(CO2)2 (mp-644265) 0.5462 0.144 4
KCBr(NO2)2 (mp-558178) 0.7451 0.494 5
KBiN(ClO)3 (mp-649415) 0.6752 0.006 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Silicon ester dispersants were prepared using transesterification between ethyl petroleum silicate and the alkyl alcohols by different molecular masses. The dispersants were used to modify calcium car [...]
HDPE, with a melt flow index (ASTM D 1238) of 0.8 g/10 min and grade Thai-Zex 5000S produced by Bangkok Polyethylene, Rayong, Thailand, was used. The material had a density of 0.954 g/cm3 (ASTM D 1505 [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CaCO3.

Text computed by

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-7.4752 eV
Corrected Energy
-78.8742 eV
Uncorrected energy = -74.7522 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -78.8742 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
  • 186773
Submitted by
User remarks:
  • Calcite
  • Calcium carbonate
  • High pressure experimental phase

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)