material

CdCO3
ID:

mp-4385
DOI:

10.17188/1208117

Tags: Cadmium carbonate Otavite

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
-1.776 eV

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

Energy Above Hull / Atom
0.000 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
4.74 g/cm3

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

Decomposes To
Stable
Band Gap
2.680 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 20181 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 283.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 283.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 21.8
AlN (mp-661) <1 0 0> <1 0 1> 0.002 172.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.003 250.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.005 21.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 283.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 196.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.007 370.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.008 144.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.008 83.3
AlN (mp-661) <0 0 1> <0 0 1> 0.010 261.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 283.3
C (mp-48) <0 0 1> <0 0 1> 0.015 196.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.018 261.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.018 87.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.019 261.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.024 196.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.025 348.7
SiC (mp-11714) <1 0 1> <1 0 1> 0.025 258.4
BN (mp-984) <1 0 1> <0 0 1> 0.026 239.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.027 250.0
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.030 152.6
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.031 87.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.032 196.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.033 152.6
AlN (mp-661) <1 0 1> <1 0 0> 0.046 250.0
Ni (mp-23) <1 0 0> <1 0 1> 0.054 86.1
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.060 146.0
Ni (mp-23) <1 1 0> <0 0 1> 0.066 87.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.070 65.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.072 109.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.083 65.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.085 283.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.085 87.2
Al (mp-134) <1 1 0> <0 0 1> 0.090 348.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.094 305.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.096 21.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.108 83.3
C (mp-66) <1 1 1> <0 0 1> 0.112 21.8
CdS (mp-672) <0 0 1> <0 0 1> 0.115 196.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.124 196.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.125 348.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.132 370.5
BN (mp-984) <1 0 0> <0 0 1> 0.135 152.6
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.139 348.7
GaN (mp-804) <1 0 1> <0 0 1> 0.144 283.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.147 166.7
Mg (mp-153) <1 0 1> <0 0 1> 0.147 283.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
167 85 67 10 0 0
85 167 67 -10 0 0
67 67 94 0 0 0
10 -10 0 31 0 0
0 0 0 0 31 10
0 0 0 0 10 41
Compliance Tensor Sij (10-12Pa-1)
9.9 -3.4 -4.7 -4.4 0.0 0.0
-3.4 9.9 -4.7 4.4 -0.0 0.0
-4.7 -4.7 17.4 0.0 -0.0 -0.0
-4.4 4.4 0.0 35.6 0.0 -0.0
0.0 -0.0 -0.0 0.0 35.6 -8.7
0.0 0.0 -0.0 -0.0 -8.7 26.4
Shear Modulus GV
34 GPa
Bulk Modulus KV
96 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.62 0.00 0.00
0.00 3.62 0.00
0.00 0.00 2.72
Dielectric Tensor εij (total)
10.07 0.00 0.00
0.00 10.07 0.00
0.00 0.00 10.24
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.32
Polycrystalline dielectric constant εpoly
(total)
10.13
Refractive Index n
1.82
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgCO3 (mp-753176) 0.0755 0.004 3
LiNO3 (mp-8180) 0.0565 0.000 3
CaCO3 (mp-3953) 0.0539 0.000 3
MnCO3 (mp-18814) 0.0668 0.000 3
MnCO3 (mp-818781) 0.0687 0.000 3
LiMn(CO3)2 (mp-769558) 0.1993 0.177 4
LiV(CO3)2 (mp-762019) 0.2449 0.000 4
LiCo(CO3)2 (mp-769645) 0.2576 0.019 4
LiFe(CO3)2 (mp-768029) 0.2540 0.000 4
MgSn(BO3)2 (mp-11715) 0.2499 0.000 4
SiH12C2(NF)6 (mp-697253) 0.7093 0.000 5
NaCdH3(CO2)3 (mp-557366) 0.7461 0.107 5
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: Cd C O
Final Energy/Atom
-6.3497 eV
Corrected Energy
-67.6193 eV
Uncorrected energy = -63.4973 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -67.6193 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 156740
  • 20181
  • 156755
Submitted by
User remarks:
  • Cadmium carbonate
  • Otavite

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)