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-0.636 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.440 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. |
Density1.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2O + H2O |
Band Gap4.999 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 252.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 252.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 170.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 295.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 62.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 189.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 201.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 201.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 47.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 282.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 56.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 168.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 201.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 236.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 208.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 284.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 282.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 208.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 252.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 189.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 208.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 168.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 282.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 120.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 47.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 120.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 189.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 170.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 331.5 |
BN (mp-984) | <1 1 0> | <1 1 1> | 168.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 236.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 236.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 120.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 248.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 201.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 236.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 221.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 168.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 142.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 186.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 221.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 278.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 47.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 282.0 |
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 |
---|---|---|---|
Si2H6S (mp-29309) | 0.5674 | 0.001 | 3 |
H3CS (mp-559204) | 0.5264 | 0.046 | 3 |
H3CS (mp-554676) | 0.5582 | 0.047 | 3 |
H8C3S2 (mp-555848) | 0.5468 | 0.067 | 3 |
H4N2O3 (mp-625686) | 0.2733 | 0.450 | 3 |
Na2Mn(H2N)4 (mp-723034) | 0.5395 | 0.213 | 4 |
K2Mg(H2N)4 (mp-759183) | 0.5819 | 0.000 | 4 |
H4NClO (mp-24019) | 0.6076 | 0.201 | 4 |
NaGa(H2N)4 (mp-706544) | 0.5783 | 0.006 | 4 |
Ge2C2(SF2)3 (mp-541145) | 0.5928 | 0.321 | 4 |
H2O (mp-684678) | 0.7327 | 0.470 | 2 |
FeCl3 (mp-676241) | 0.6920 | 0.024 | 2 |
P4S7 (mp-2650) | 0.7220 | 0.000 | 2 |
CuH12Se(NO)4 (mp-707052) | 0.5262 | 0.326 | 5 |
RbCdH2I3O (mp-634062) | 0.5475 | 0.003 | 5 |
PH8SN3O (mp-703393) | 0.6582 | 0.351 | 5 |
KH28S4N7O16 (mp-720529) | 0.6836 | 0.748 | 5 |
AgH11C4(SO)3 (mp-560182) | 0.6547 | 0.153 | 5 |
NaH2CSO4F3 (mp-601228) | 0.6575 | 0.722 | 6 |
CSe2S2N2(OF)3 (mp-555329) | 0.6654 | 0.222 | 6 |
PH9AuC3S3Cl (mp-603254) | 0.7012 | 0.054 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.7234 | 0.263 | 6 |
KCS2N(O2F)2 (mp-555146) | 0.7142 | 0.296 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H N O |
Final Energy/Atom-5.2579 eV |
Corrected Energy-197.7132 eV
-197.7132 eV = -189.2857 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)