material

Mg2SiO4

ID:

mp-2895

DOI:

10.17188/1203014


Tags: Dimagnesium silicate Forsterite Magnesium silicate - alpha Olivine Magnesium silicate Fimagnesium silicate Dimagnesium orthosilicate Forsterite, ferroan

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
-3.239 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
3.12 g/cm3

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

Decomposes To
Stable
Band Gap
4.640 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.002 239.2
Si (mp-149) <1 0 0> <1 1 0> 0.002 239.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 145.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.019 239.2
Cu (mp-30) <1 0 0> <0 0 1> 0.019 261.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.040 145.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.040 312.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.044 62.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.051 187.3
Cu (mp-30) <1 1 0> <0 1 0> 0.053 148.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.054 261.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.055 232.4
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.056 254.6
Ni (mp-23) <1 0 0> <0 0 1> 0.057 319.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.058 62.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.061 290.5
BN (mp-984) <1 0 1> <0 0 1> 0.065 319.5
CdS (mp-672) <1 0 1> <0 0 1> 0.072 290.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.073 137.7
C (mp-48) <0 0 1> <0 0 1> 0.077 319.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.079 261.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.080 187.3
Si (mp-149) <1 1 1> <0 0 1> 0.084 261.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.089 261.4
Fe3O4 (mp-19306) <1 0 0> <0 1 1> 0.092 287.3
GaP (mp-2490) <1 0 0> <1 1 0> 0.094 239.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.095 261.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.097 312.2
Mg (mp-153) <1 0 1> <1 1 1> 0.103 169.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.106 261.4
PbS (mp-21276) <1 1 0> <0 0 1> 0.111 203.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 1 0> 0.112 148.7
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.114 198.3
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.114 347.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.117 249.7
GaN (mp-804) <1 1 0> <0 1 0> 0.143 347.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.145 312.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.147 239.2
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.149 318.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.151 159.5
InP (mp-20351) <1 1 0> <0 0 1> 0.154 203.3
GaSe (mp-1943) <1 0 1> <0 0 1> 0.155 203.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.159 203.3
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.164 254.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.167 348.6
Te2W (mp-22693) <0 1 0> <1 1 0> 0.167 159.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.167 79.7
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.174 247.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.174 62.4
Mg (mp-153) <1 0 0> <1 0 0> 0.176 249.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
218 67 64 0 0 0
67 186 61 0 0 0
64 61 302 0 0 0
0 0 0 73 0 0
0 0 0 0 74 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.6 -0.8 0 0 0
-1.6 6.2 -0.9 0 0 0
-0.8 -0.9 3.7 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.6 0
0 0 0 0 0 17.2
Shear Modulus GV
75 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Mg_pv Si
Final Energy/Atom
-6.8884 eV
Corrected Energy
-204.1125 eV
-204.1125 eV = -192.8758 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 34816
  • 202370
  • 26374
  • 27529
  • 9687
  • 68588
  • 68755
  • 68756
  • 50080
  • 56114
  • 171572
  • 34231
  • 34232
  • 34233
  • 62524
  • 62525
  • 62526
  • 62527
  • 15627
  • 77537
  • 168010
  • 83788
  • 83789
  • 83790
  • 83791
  • 83792
  • 83793
  • 64723
  • 9685
  • 9686
  • 88023
  • 9688
  • 76388
  • 12124
  • 77533
  • 77534
  • 77535
  • 77536
  • 64737
  • 64738
  • 64739
  • 64740
  • 64741
  • 64742
  • 64743
  • 64744
  • 30956
  • 30957
  • 30958
  • 30959
  • 30960
  • 30961
  • 30962

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)