material

CaCO3

ID:

mp-553939

DOI:

10.17188/1267646

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Calcium carbonate High pressure experimental phase Calcium carbonate - mue Vaterite

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
Non-magnetic
Formation Energy / Atom
-2.686 eV

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

Energy Above Hull / Atom
0.014 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.

Density
2.57 g/cm3

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

Decomposes To
CaCO3
Band Gap
4.700 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 1 0> <1 1 0> 0.001 137.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.002 206.4
AlN (mp-661) <0 0 1> <0 0 1> 0.002 211.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 332.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.005 332.9
Cu (mp-30) <1 0 0> <0 1 1> 0.005 196.7
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.010 257.6
BN (mp-984) <1 0 1> <1 1 1> 0.010 300.6
Si (mp-149) <1 1 1> <1 0 1> 0.011 257.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.016 206.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.016 151.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.017 332.9
AlN (mp-661) <1 1 1> <0 1 1> 0.020 344.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.024 257.6
WS2 (mp-224) <1 0 1> <1 0 1> 0.024 322.0
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.027 322.0
NaCl (mp-22862) <1 1 1> <1 1 1> 0.029 225.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.032 300.6
Ni (mp-23) <1 1 1> <1 0 0> 0.033 170.5
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.040 245.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.041 284.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.042 151.3
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.043 225.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.047 181.6
BN (mp-984) <1 0 0> <0 0 1> 0.047 363.2
Ni (mp-23) <1 1 0> <0 1 0> 0.049 155.1
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.049 150.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.050 211.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.050 211.9
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.050 344.3
Cu (mp-30) <1 1 1> <0 1 1> 0.051 295.1
BN (mp-984) <0 0 1> <0 0 1> 0.051 151.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.052 242.1
AlN (mp-661) <1 0 1> <0 1 0> 0.054 193.8
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.062 206.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.065 151.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.066 151.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.066 137.6
Au (mp-81) <1 0 0> <0 1 1> 0.067 245.9
PbS (mp-21276) <1 1 0> <0 1 0> 0.067 155.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.073 332.9
AlN (mp-661) <1 0 0> <1 1 0> 0.074 206.4
ZnO (mp-2133) <1 0 1> <1 0 1> 0.076 322.0
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.078 295.1
GaN (mp-804) <1 1 1> <0 1 1> 0.078 245.9
CdS (mp-672) <1 0 1> <0 1 0> 0.079 193.8
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.081 245.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.084 257.6
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.089 225.5
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.092 300.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 48 52 0 0 0
48 166 69 0 0 0
52 69 82 0 0 0
0 0 0 52 0 0
0 0 0 0 30 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
18.2 -0.6 -11.2 0 0 0
-0.6 9.3 -7.4 0 0 0
-11.2 -7.4 25.6 0 0 0
0 0 0 19.2 0 0
0 0 0 0 33.6 0
0 0 0 0 0 36.9
Shear Modulus GV
33 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaSn(BO3)2 (mp-14398) 0.5269 0.000 4
CaMg(CO3)2 (mp-6459) 0.5358 0.000 4
LiV(CO3)2 (mp-763059) 0.4993 0.133 4
LiV(CO3)2 (mp-765387) 0.3811 0.022 4
LiV(CO3)2 (mp-767988) 0.3772 0.069 4
RbBeH3 (mp-975031) 0.3606 0.003 3
CaCO3 (mp-560265) 0.2975 0.008 3
CaCO3 (mp-556235) 0.3824 0.002 3
KNO3 (mp-676851) 0.4600 0.011 3
LuBO3 (mp-760461) 0.4229 0.029 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ca_sv C O
Final Energy/Atom
-7.4750 eV
Corrected Energy
-157.9275 eV
-157.9275 eV = -149.5000 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157302
  • 27827
  • 157301
Submitted by
User remarks:
  • Calcium carbonate
  • High pressure experimental phase
  • Vaterite

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)