material

CaCO3

ID:

mp-3205

DOI:

10.17188/1206072


Tags: Calcium carbonate - post-aragonite Aragonite 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
NM
Formation Energy / Atom
-2.530 eV

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

Energy Above Hull / Atom
0.169 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
3.00 g/cm3

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

Decomposes To
CaCO3
Band Gap
4.278 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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%)

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]
ZrO2 (mp-2858) <0 1 0> <0 1 0> -0.244 111.6
InP (mp-20351) <1 1 0> <0 1 0> -0.196 200.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> -0.192 245.6
WS2 (mp-224) <1 1 0> <0 1 1> -0.106 155.1
CdS (mp-672) <1 0 1> <0 1 0> -0.098 357.2
SiC (mp-11714) <1 0 1> <0 1 0> -0.095 223.3
ZnO (mp-2133) <1 1 1> <0 1 0> -0.068 223.3
TiO2 (mp-2657) <1 0 1> <0 1 1> -0.057 155.1
InSb (mp-20012) <1 1 0> <0 1 0> -0.045 245.6
CdTe (mp-406) <1 1 0> <0 1 0> -0.042 245.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> -0.008 267.1
CdTe (mp-406) <1 0 0> <1 0 1> -0.003 133.6
InSb (mp-20012) <1 0 0> <1 0 1> -0.003 133.6
Ni (mp-23) <1 1 1> <1 0 0> 0.002 127.5
Ni (mp-23) <1 0 0> <1 0 1> 0.002 100.2
BN (mp-984) <1 1 0> <0 1 0> 0.003 67.0
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.006 267.1
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.012 160.7
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.016 271.2
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.016 135.6
SiC (mp-8062) <1 1 1> <0 1 0> 0.017 357.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.022 100.2
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.023 186.2
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.026 290.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.026 267.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.027 344.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.029 200.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.029 229.5
KP(HO2)2 (mp-23959) <0 1 1> <0 1 1> 0.030 217.2
Al (mp-134) <1 1 0> <1 1 1> 0.030 160.7
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.030 290.3
C (mp-48) <1 0 0> <1 0 0> 0.032 76.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.034 101.7
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.036 166.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.037 237.3
BN (mp-984) <1 1 1> <0 1 0> 0.038 67.0
CdS (mp-672) <1 1 1> <0 0 1> 0.039 258.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.040 86.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.040 86.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.041 344.8
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.042 321.3
AlN (mp-661) <0 0 1> <1 1 1> 0.043 200.8
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.046 155.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.047 323.2
Cu (mp-30) <1 0 0> <0 1 1> 0.051 155.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.053 86.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.054 258.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.054 101.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.056 107.7
KCl (mp-23193) <1 1 0> <1 0 0> 0.061 229.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 43 39 0 0 0
43 56 20 0 0 0
39 20 236 0 0 0
0 0 0 -102 0 0
0 0 0 0 31 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
5 -3.7 -0.5 0 0 0
-3.7 20.9 -1.1 0 0 0
-0.5 -1.1 4.4 0 0 0
0 0 0 -9.8 0 0
0 0 0 0 32 0
0 0 0 0 0 163.7
Shear Modulus GV
15 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
-0.81
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgNO3 (mp-638686) 0.5588 0.002 3
CsCO2 (mp-555131) 0.4997 0.000 3
TlNO3 (mp-557704) 0.5131 0.004 3
RbCO2 (mp-555512) 0.4808 0.000 3
RbNO3 (mp-13658) 0.4775 0.001 3
BaH2(CO2)2 (mp-690851) 0.5985 0.135 4
H6CN3Cl (mp-707023) 0.6529 0.000 4
KC(NO2)3 (mp-557565) 0.6253 0.406 4
KC(NO2)2 (mp-555541) 0.4976 0.457 4
BaH2(CO2)2 (mp-601226) 0.6410 0.192 4
BI3 (mp-23189) 0.6921 0.000 2
BCl2 (mp-23316) 0.6137 0.116 2
BF3 (mp-27896) 0.7003 0.000 2
N2O3 (mp-1079708) 0.4843 1.172 2
NO (mp-1079684) 0.7001 0.977 2
KSbN(OF)3 (mp-556904) 0.5888 0.050 5
KCBr(NO2)2 (mp-558178) 0.5590 0.480 5
Cs3Sb2N3(O3F2)3 (mp-622000) 0.6301 0.039 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 synthesisproject.org.

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
-7.3226 eV
Corrected Energy
-77.3477 eV
Uncorrected energy = -73.2257 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -77.3477 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161818
  • 161620
  • 161819
  • 161621
Submitted by
User remarks:
  • Calcium carbonate - post-aragonite
  • Aragonite
  • 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)