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-2.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.682 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 188.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 181.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 188.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 332.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 302.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 314.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 181.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 120.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 241.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 332.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 90.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 286.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 84.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 90.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 332.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 332.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 181.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 120.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 251.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 209.2 |
BN (mp-984) | <1 0 0> | <0 1 1> | 209.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 211.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 302.0 |
BN (mp-984) | <1 1 1> | <0 1 0> | 302.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 209.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 211.4 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 267.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 267.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 181.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 188.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 211.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 167.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 211.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 95.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 332.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 302.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 251.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 251.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 286.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 125.7 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 251.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 271.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 241.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 271.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 211.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 271.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.5 |
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 |
---|---|---|---|
AsPO4 (mp-8140) | 0.5747 | 0.000 | 3 |
SnSO4 (mp-645709) | 0.5605 | 0.004 | 3 |
Sn3(PO4)2 (mp-27493) | 0.6293 | 0.000 | 3 |
SnSO4 (mp-645774) | 0.5631 | 0.002 | 3 |
As2SO6 (mp-27230) | 0.5963 | 0.000 | 3 |
Sn2PClO4 (mp-555836) | 0.6623 | 0.000 | 4 |
Sn3PO4F3 (mp-546757) | 0.6828 | 0.000 | 4 |
PH6NO4 (mp-604120) | 0.6774 | 0.053 | 4 |
KP(HO2)2 (mp-604119) | 0.5943 | 0.058 | 4 |
LiSO3F (mp-7744) | 0.6803 | 0.000 | 4 |
TlZnSClO4 (mp-23146) | 0.6868 | 0.000 | 5 |
LiBeH4NF4 (mp-706611) | 0.7059 | 0.028 | 5 |
RbZnSClO4 (mp-559540) | 0.6921 | 0.000 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.6738 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.6935 | 0.080 | 5 |
SiBHC3NCl2 (mp-698440) | 0.6043 | 0.908 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P O F |
Final Energy/Atom-6.4431 eV |
Corrected Energy-163.0619 eV
-163.0619 eV = -154.6344 eV (uncorrected energy) - 8.4275 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)