material

MgSiO3

ID:

mp-4321

DOI:

10.17188/1208070


Tags: Magnesium catena-silicate - gamma Magnesium silicate - HP Magnesium catena-silicate - HP Clinopyroxene Dimagnesium disilicate * Clinoenstatite HP Pyroxene-ideal Clinoenstatite Magnesium catena-silicate - HT Magnesium silicate High pressure experimental phase Magnesium 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
Non-magnetic
Formation Energy / Atom
-3.231 eV

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

Energy Above Hull / Atom
0.019 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
3.09 g/cm3

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

Decomposes To
Mg2SiO4 + SiO2
Band Gap
4.530 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
SiC (mp-11714) <1 1 0> <1 0 0> 0.003 271.8
C (mp-66) <1 1 0> <1 0 0> 0.003 90.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.030 317.1
CdS (mp-672) <1 0 1> <1 1 1> 0.031 230.2
BN (mp-984) <1 0 0> <0 1 0> 0.040 234.7
Mg (mp-153) <1 0 0> <0 1 0> 0.047 281.6
LiTaO3 (mp-3666) <1 1 1> <0 0 1> 0.049 255.7
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.057 291.9
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.066 261.2
AlN (mp-661) <1 1 0> <1 0 0> 0.068 135.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.073 317.1
Ag (mp-124) <1 0 0> <1 1 0> 0.073 326.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.079 90.6
C (mp-48) <1 0 1> <1 1 0> 0.079 260.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.083 326.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.084 317.1
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.087 271.8
ZrO2 (mp-2858) <0 1 1> <1 1 -1> 0.098 197.8
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.100 255.7
Au (mp-81) <1 1 1> <1 0 0> 0.102 90.6
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.102 328.6
Cu (mp-30) <1 1 1> <1 0 0> 0.105 45.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.105 130.5
Ag (mp-124) <1 1 1> <1 0 0> 0.110 90.6
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.114 255.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.116 226.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.126 170.4
KCl (mp-23193) <1 1 0> <0 0 1> 0.130 170.4
Au (mp-81) <1 0 0> <1 1 0> 0.134 326.2
PbSe (mp-2201) <1 1 1> <1 0 0> 0.136 135.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.137 135.9
CdS (mp-672) <1 1 1> <1 1 0> 0.142 260.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.142 135.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.143 135.9
AlN (mp-661) <1 0 1> <0 1 0> 0.144 140.8
C (mp-66) <1 0 0> <1 0 0> 0.150 226.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.151 255.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.153 255.7
GaSb (mp-1156) <1 1 1> <1 0 0> 0.158 135.9
C (mp-48) <0 0 1> <1 0 0> 0.158 135.9
CdWO4 (mp-19387) <1 1 1> <1 0 -1> 0.161 261.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.164 45.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.165 135.9
Ag (mp-124) <1 1 0> <1 0 0> 0.166 317.1
Cu (mp-30) <1 0 0> <0 1 0> 0.171 234.7
Ga2O3 (mp-886) <1 1 0> <1 1 -1> 0.178 296.8
CdSe (mp-2691) <1 1 1> <1 0 0> 0.179 135.9
Cu (mp-30) <1 1 0> <1 0 0> 0.188 90.6
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.192 255.7
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.198 328.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 68 50 0 29 0
68 174 62 0 31 0
50 62 232 0 58 0
0 0 0 87 0 27
29 31 58 0 61 0
0 0 0 27 0 75
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.5 -0.3 0 -1.2 0
-1.5 7.1 -1.1 0 -1.8 0
-0.3 -1.1 5.9 0 -5 0
0 0 0 13.1 0 -4.8
-1.2 -1.8 -5 0 22.8 0
0 0 0 -4.8 0 15.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
1.28
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgV(GeO3)2 (mvc-8351) 0.2738 0.030 4
MgNi(GeO3)2 (mvc-8347) 0.2765 0.002 4
MgFe(GeO3)2 (mvc-8596) 0.2933 0.007 4
MgMn(GeO3)2 (mvc-8582) 0.2227 0.010 4
MgCo(GeO3)2 (mvc-8349) 0.2750 0.007 4
Mn2O3 (mp-779818) 0.6796 0.070 2
Fe43O64 (mp-705779) 0.6435 0.088 2
Fe2O3 (mp-705773) 0.6942 0.193 2
Al2O3 (mp-7048) 0.6686 0.009 2
Fe5O8 (mp-543082) 0.6821 0.439 2
CdGeO3 (mp-2951) 0.2457 0.001 3
FeGeO3 (mp-25522) 0.2075 0.000 3
CoGeO3 (mp-24885) 0.2474 0.000 3
MgSiO3 (mp-644879) 0.2315 0.049 3
VSiO3 (mp-769952) 0.2130 0.032 3
Na2TiZn2GeO7 (mp-14065) 0.5765 0.000 5
Na2TiZn2SiO7 (mp-13810) 0.5300 0.000 5
Li2Cr2P2O7F2 (mp-762725) 0.5331 0.047 5
Li4MnV(PO4)3 (mp-770136) 0.5862 0.028 5
Li4Nb3Cu3(TeO8)2 (mp-774886) 0.5909 0.095 5
Na2Gd2MgSi4(O6F)2 (mp-557538) 0.7346 0.000 6
Li2Mg2MnFe(PO4)4 (mp-849669) 0.5672 0.010 6
CaMg2TiAl2SiO10 (mp-534863) 0.7328 0.015 6
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: Mg_pv Si O
Final Energy/Atom
-7.1771 eV
Corrected Energy
-303.9400 eV
-303.9400 eV = -287.0850 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 5219
  • 180446
  • 159518
  • 159517
  • 81138
  • 159519
  • 158573
  • 189830
  • 80669
  • 64981
  • 15805
Submitted by
User remarks:
  • Pyroxene-ideal
  • High pressure experimental phase
  • Dimagnesium disilicate *

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)