material

CaCO3

ID:

mp-4626

DOI:

10.17188/1208296


Tags: Calcium carbonate Calcium carbonate - biogenic Aragonite Calcium carbonate - geological 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
Non-magnetic
Formation Energy / Atom
-2.675 eV

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

Energy Above Hull / Atom
0.024 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
2.84 g/cm3

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

Decomposes To
CaCO3
Band Gap
4.171 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.002 116.6
BN (mp-984) <0 0 1> <0 0 1> 0.002 87.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 87.5
GaN (mp-804) <1 1 0> <1 1 1> 0.004 204.7
BN (mp-984) <1 0 1> <0 0 1> 0.004 320.7
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.006 46.7
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.010 46.7
SiC (mp-7631) <1 1 1> <1 1 0> 0.011 246.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.012 308.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.012 308.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.020 116.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.021 123.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.024 123.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.025 87.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.027 220.2
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.029 199.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.030 262.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.035 308.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.036 262.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.040 246.7
TiO2 (mp-390) <1 1 1> <0 1 0> 0.041 161.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.043 87.5
WS2 (mp-224) <1 0 1> <1 0 1> 0.043 275.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.044 246.7
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.045 46.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.046 145.8
CdS (mp-672) <1 1 0> <0 0 1> 0.047 349.8
Mg (mp-153) <1 1 0> <1 1 1> 0.051 204.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.051 326.9
C (mp-66) <1 1 1> <0 0 1> 0.051 87.5
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.052 199.0
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.054 87.5
AlN (mp-661) <1 1 0> <0 1 0> 0.055 80.6
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.056 46.7
InSb (mp-20012) <1 1 0> <1 0 0> 0.057 186.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.057 186.8
Ag (mp-124) <1 1 0> <0 0 1> 0.057 145.8
SiC (mp-11714) <1 1 0> <0 1 0> 0.057 161.2
GaAs (mp-2534) <1 1 0> <1 0 0> 0.058 46.7
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.064 165.2
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.065 140.1
GaAs (mp-2534) <1 0 0> <1 0 1> 0.066 165.2
Ni (mp-23) <1 0 0> <0 1 1> 0.069 49.7
Ge (mp-32) <1 1 0> <1 0 0> 0.070 46.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.070 326.9
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.070 282.1
Ni (mp-23) <1 1 0> <0 0 1> 0.070 87.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.073 204.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.075 233.2
C (mp-66) <1 0 0> <0 1 0> 0.077 201.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 44 29 0 0 0
44 109 57 0 -0 0
29 57 164 0 -0 0
0 0 0 35 0 0
0 -0 -0 0 19 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
12.3 -4.7 -0.5 0 0 0
-4.7 13 -3.7 0 0 0
-0.5 -3.7 7.5 0 0 0
0 0 0 28.2 0 0
0 0 0 0 51.6 0
0 0 0 0 0 27.4
Shear Modulus GV
34 GPa
Bulk Modulus KV
70 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.65
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaBO3 (mp-8216) 0.0965 0.000 3
NdBO3 (mp-7238) 0.1337 0.008 3
PrBO3 (mp-861504) 0.1021 0.000 3
YbCO3 (mp-755213) 0.0556 0.000 3
CeBO3 (mp-20882) 0.1246 0.000 3
CeH3(CO2)3 (mp-642731) 0.4974 0.138 4
YH3(CO2)3 (mp-23664) 0.4962 0.138 4
SmH3(CO2)3 (mp-23771) 0.4777 0.053 4
NdH3(CO2)3 (mp-23837) 0.4724 0.050 4
LaH3(CO2)3 (mp-642729) 0.4788 0.082 4
Ba2GdC2(O2F)3 (mp-8986) 0.4116 0.000 5
Ba2YC2(O2F)3 (mp-8985) 0.3920 0.000 5
C (mp-569304) 0.6129 0.029 1
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 synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C O Ca_sv
Final Energy/Atom
-7.4643 eV
Corrected Energy
-157.7136 eV
-157.7136 eV = -149.2861 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280991
  • 157992
  • 169897
  • 169907
  • 166086
  • 169900
  • 166087
  • 169894
  • 169906
  • 157993
  • 15194
  • 169908
  • 169892
  • 52152
  • 169910
  • 169909
  • 56090
  • 169911
  • 166085
  • 170225
  • 15198
  • 169899
  • 169893
  • 169904
  • 169891
  • 169901
  • 169903
  • 157996
  • 32100
  • 157994
  • 169898
  • 169905
  • 169902
  • 169912
  • 169896
  • 190072
  • 161817
  • 169890
  • 157995
  • 169895
  • 34308
  • 157997
Submitted by
User remarks:
  • Calcium carbonate
  • High pressure experimental phase
  • Aragonite

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)