Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 eVThe 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2SiO4 + K2Zn(Si2O5)2 + SiO2 |
Band Gap4.395 eVIn 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. |
Hermann MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 1> | 110.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 244.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 324.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 81.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 259.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 216.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 194.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 324.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 324.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 110.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 72.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 244.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 324.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 163.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 194.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 163.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 259.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 221.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 194.9 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 81.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 324.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 194.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 216.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 194.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 259.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 72.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 324.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 72.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 110.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 65.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 129.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 182.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 324.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 216.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 216.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 163.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 324.8 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 244.8 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 324.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 259.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 324.8 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 221.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 259.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 72.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 324.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 288.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 144.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2P2O7 (mp-779622) | 0.7301 | 0.084 | 3 |
Li2Si2O5 (mp-4117) | 0.7350 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.7169 | 0.104 | 3 |
Li2Si3O7 (mp-555899) | 0.6224 | 0.002 | 3 |
Mn2Si4O11 (mp-768088) | 0.7010 | 0.090 | 3 |
Li2Fe2Si8O19 (mp-765416) | 0.6160 | 0.175 | 4 |
NaAlSi3O8 (mp-721988) | 0.6157 | 0.000 | 4 |
LiSi3BiO8 (mp-766179) | 0.5685 | 0.079 | 4 |
LiFeSi3O8 (mp-765881) | 0.6093 | 0.227 | 4 |
LiSi2BO6 (mp-556531) | 0.6181 | 0.000 | 4 |
CeSe2 (mp-1080308) | 0.7379 | 0.510 | 2 |
NaAl3Tl2(SiO4)3 (mp-677233) | 0.6600 | 0.108 | 5 |
KBaAl3Si5O16 (mp-677121) | 0.6640 | 0.009 | 5 |
Na2Li5Al7Si29O72 (mp-694958) | 0.6579 | 0.054 | 5 |
K6Al11Si13Ag5O48 (mp-686585) | 0.6227 | 0.171 | 5 |
KBa7Al15Si17O64 (mp-706815) | 0.6829 | 0.023 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Zn Si O |
Final Energy/Atom-7.1581 eV |
Corrected Energy-235.2436 eV
-235.2436 eV = -221.9001 eV (uncorrected energy) - 13.3435 eV (MP Anion Correction)
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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)