material

Ca2SiO4

ID:

mp-8682

DOI:

10.17188/1312366


Tags: Dicalcium silicate - HP

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
-3.305 eV

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

Energy Above Hull / Atom
0.189 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
3.74 g/cm3

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

Decomposes To
Ca2SiO4
Band Gap
4.356 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Al (mp-134) <1 0 0> <0 0 1> 0.001 65.2
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.002 208.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.003 52.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.004 65.2
Cu (mp-30) <1 0 0> <0 0 1> 0.007 13.0
GaN (mp-804) <1 0 1> <0 0 1> 0.017 286.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.019 65.2
GaTe (mp-542812) <1 0 0> <0 0 1> 0.028 312.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.030 221.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.034 286.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.036 325.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.042 130.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.043 325.8
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.048 183.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.052 273.7
GaAs (mp-2534) <1 1 0> <0 0 1> 0.053 325.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.061 195.5
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.066 177.1
Cu (mp-30) <1 1 1> <1 1 0> 0.067 179.6
LaF3 (mp-905) <1 0 1> <0 0 1> 0.070 208.5
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.071 221.6
Ag (mp-124) <1 1 1> <0 0 1> 0.073 208.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.081 325.8
C (mp-66) <1 1 0> <0 0 1> 0.082 91.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.082 65.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.083 117.3
Ge (mp-32) <1 1 0> <0 0 1> 0.088 325.8
CdS (mp-672) <1 1 1> <0 0 1> 0.088 52.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.105 296.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.105 351.9
SiC (mp-7631) <0 0 1> <1 0 1> 0.106 132.9
SiC (mp-11714) <0 0 1> <1 0 1> 0.106 132.9
SiC (mp-8062) <1 1 1> <1 0 1> 0.107 132.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.124 65.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.127 325.8
Au (mp-81) <1 1 1> <0 0 1> 0.128 208.5
Mg (mp-153) <1 0 0> <1 0 1> 0.131 132.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.132 221.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.134 91.2
Cu (mp-30) <1 1 0> <0 0 1> 0.137 91.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.139 65.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.141 351.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.142 325.8
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.147 44.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.151 221.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.163 338.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.165 65.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.168 104.3
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.168 325.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.171 234.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
252 85 104 -0 0 0
85 252 104 -0 0 0
104 104 283 0 0 0
-0 -0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.1 -1.4 0 0 0
-1.1 4.9 -1.4 0 0 0
-1.4 -1.4 4.6 0 0 0
0 0 0 9.9 0 0
0 0 0 0 9.9 0
0 0 0 0 0 7.4
Shear Modulus GV
100 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: O Si Ca_sv
Final Energy/Atom
-7.0703 eV
Corrected Energy
-52.3012 eV
-52.3012 eV = -49.4920 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 40657

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)