material

CaSiO3

ID:

mp-4429

DOI:

10.17188/1208148


Tags: Wollastonite 1A Calcium catena-silicate

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
Unknown
Formation Energy / Atom
-3.465 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
2.82 g/cm3

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

Decomposes To
CaSiO3
Band Gap
4.837 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]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
MgO (mp-1265) <1 1 0> <1 0 0> 0.007 230.8
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.009 342.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.015 264.3
GaN (mp-804) <0 0 1> <0 1 0> 0.022 285.6
GdScO3 (mp-5690) <0 0 1> <1 -1 0> 0.022 160.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.023 173.1
BN (mp-984) <1 0 1> <0 1 0> 0.023 342.7
CdS (mp-672) <1 0 0> <0 0 1> 0.027 317.2
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.029 246.1
SiO2 (mp-6930) <1 1 0> <1 -1 0> 0.036 240.6
SiO2 (mp-6930) <1 0 0> <1 0 -1> 0.037 222.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.042 164.1
TeO2 (mp-2125) <0 0 1> <1 -1 0> 0.046 160.4
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.048 285.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.050 173.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.054 246.1
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.055 264.3
Ag (mp-124) <1 1 0> <0 1 0> 0.056 171.4
ZnO (mp-2133) <1 0 1> <1 -1 -1> 0.060 100.2
TiO2 (mp-2657) <1 0 1> <0 1 -1> 0.063 204.5
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.069 259.3
Au (mp-81) <1 1 0> <0 1 0> 0.072 171.4
BaTiO3 (mp-5986) <1 1 0> <1 -1 0> 0.074 240.6
C (mp-48) <0 0 1> <0 1 0> 0.076 228.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.086 158.6
TiO2 (mp-2657) <1 1 0> <0 1 -1> 0.088 136.3
TiO2 (mp-390) <0 0 1> <1 1 1> 0.091 215.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.093 317.2
GaP (mp-2490) <1 0 0> <1 0 1> 0.094 246.1
C (mp-48) <1 1 1> <0 1 0> 0.103 171.4
Mg (mp-153) <0 0 1> <1 0 1> 0.106 246.1
InP (mp-20351) <1 1 1> <1 0 1> 0.106 246.1
CdS (mp-672) <0 0 1> <1 0 1> 0.108 246.1
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.116 246.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.116 246.1
Mg (mp-153) <1 1 1> <1 0 1> 0.120 246.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.120 230.8
TiO2 (mp-390) <1 0 0> <1 -1 1> 0.122 183.5
SiC (mp-11714) <1 1 0> <1 -1 1> 0.123 275.2
AlN (mp-661) <1 0 1> <1 0 1> 0.126 246.1
C (mp-48) <1 0 1> <1 0 -1> 0.127 222.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.131 52.9
Al2O3 (mp-1143) <1 0 1> <1 1 -1> 0.133 260.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.137 173.1
LiGaO2 (mp-5854) <0 0 1> <1 0 -1> 0.142 222.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.143 173.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.145 246.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.145 246.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.156 230.8
TbScO3 (mp-31119) <0 0 1> <1 -1 0> 0.156 160.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
148 62 52 -4 9 -2
62 193 51 -2 -4 0
52 51 172 -1 5 0
-4 -2 -1 43 3 1
9 -4 5 3 31 -3
-2 0 0 1 -3 54
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.3 -1.8 0.8 -2.6 0.2
-2.3 6.3 -1.2 -0.1 1.7 0
-1.8 -1.2 6.8 0 -0.8 -0.1
0.8 -0.1 0 23.8 -2.5 -0.5
-2.6 1.7 -0.8 -2.5 34.1 1.6
0.2 0 -0.1 -0.5 1.6 18.7
Shear Modulus GV
49 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: O Si Ca_sv
Final Energy/Atom
-7.4902 eV
Corrected Energy
-237.3475 eV
-237.3475 eV = -224.7063 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201537
  • 20571
  • 33702
  • 23567

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)