material

MgSiO3
ID:

mp-4391
DOI:

10.17188/1208120

Tags: Magnesium catena-silicate - HP High pressure experimental phase Magnesium 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
NM
Formation Energy / Atom
-2.986 eV

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

Energy Above Hull / Atom
0.259 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
3.96 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
4.632 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 158959 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.

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]
WS2 (mp-224) <1 0 1> <1 1 1> 0.019 138.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.033 275.0
AlN (mp-661) <1 0 0> <0 1 0> 0.048 109.6
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.052 92.9
C (mp-48) <1 0 0> <1 0 1> 0.056 133.6
Al (mp-134) <1 1 1> <0 1 1> 0.057 340.6
GaAs (mp-2534) <1 1 0> <0 1 1> 0.064 92.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.071 325.0
AlN (mp-661) <0 0 1> <0 1 0> 0.072 109.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.075 325.0
Te2W (mp-22693) <1 0 1> <0 1 0> 0.077 200.9
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.091 154.8
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.097 247.7
SiC (mp-11714) <1 0 0> <0 1 0> 0.098 219.2
Al (mp-134) <1 0 0> <0 1 0> 0.099 164.4
Al (mp-134) <1 1 0> <0 1 1> 0.100 92.9
Ge (mp-32) <1 1 0> <0 1 1> 0.102 92.9
C (mp-48) <1 0 1> <0 1 0> 0.104 237.4
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.105 278.7
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.112 278.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.112 73.1
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.112 216.7
MgO (mp-1265) <1 0 0> <0 1 1> 0.112 216.7
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.113 255.7
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.119 365.3
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.121 247.7
C (mp-48) <1 1 0> <0 1 0> 0.124 200.9
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.125 164.4
Ag (mp-124) <1 1 0> <1 1 0> 0.127 193.7
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.137 219.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.149 309.7
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.152 267.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.153 325.0
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.155 92.9
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.160 219.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.160 258.3
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.162 164.4
LiF (mp-1138) <1 1 0> <0 1 1> 0.163 92.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.178 275.0
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.180 92.9
LiF (mp-1138) <1 0 0> <0 1 0> 0.191 164.4
InAs (mp-20305) <1 1 1> <0 1 0> 0.191 328.7
LiF (mp-1138) <1 1 1> <0 1 1> 0.192 340.6
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.193 216.7
Te2W (mp-22693) <0 1 1> <0 1 0> 0.194 292.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.195 322.9
ZnTe (mp-2176) <1 1 1> <0 1 0> 0.201 328.7
Te2W (mp-22693) <0 0 1> <0 1 0> 0.210 109.6
NaCl (mp-22862) <1 1 0> <0 1 1> 0.211 92.9
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.216 200.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
446 96 76 0 0 0
96 391 34 0 0 0
76 34 561 0 0 0
0 0 0 57 0 0
0 0 0 0 96 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.6 -0.3 0 0 0
-0.6 2.7 -0.1 0 0 0
-0.3 -0.1 1.8 0 0 0
0 0 0 17.6 0 0
0 0 0 0 10.4 0
0 0 0 0 0 14.3
Shear Modulus GV
124 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
109 GPa
Bulk Modulus KVRH
200 GPa
Elastic Anisotropy
1.57
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaTlCl3 (mp-998787) 0.1880 0.000 3
NaNiF3 (mp-1078237) 0.1317 0.000 3
NaMgF3 (mp-12948) 0.1573 0.031 3
ThTaN3 (mp-1079374) 0.2097 0.133 3
NaCoF3 (mp-1078336) 0.1814 0.185 3
Ca2TaCrO6 (mvc-4382) 0.6805 0.023 4
Ca2TaNiO6 (mvc-4380) 0.6849 0.118 4
Ca2TaCoO6 (mvc-4372) 0.6794 0.080 4
CaHo(NiO3)2 (mvc-10338) 0.6816 0.096 4
FeBiS2Br (mp-1078379) 0.5954 0.275 4
Mn3O4 (mp-25696) 0.6245 0.053 2
Cr3C2 (mp-570112) 0.6397 0.030 2
Mn3O4 (mp-715570) 0.5756 0.053 2
CaLaMnSnO6 (mp-694915) 0.7278 0.117 5
CaNdTiMnO6 (mp-41742) 0.7275 0.174 5
Ca5Yb3Ti5Mn3O24 (mp-698722) 0.7254 0.008 5
CaLaFeAgO6 (mvc-8977) 0.7220 0.054 5
CaNdTiMnO6 (mp-705449) 0.7203 0.174 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: Mg_pv Si O
Final Energy/Atom
-6.9376 eV
Corrected Energy
-73.5897 eV
-73.5897 eV = -69.3760 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 172736
  • 172738
  • 172737
  • 158959
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium silicate

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)