Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.512 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAs3HO6 |
Band Gap3.046 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 203.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 177.5 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 196.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 327.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 327.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 266.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 266.0 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 196.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 88.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 196.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 327.7 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 266.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 266.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 203.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 262.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 243.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 295.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 327.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 266.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 177.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 121.9 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 266.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 152.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 221.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 266.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 266.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 152.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 257.4 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 327.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 203.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 88.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 251.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 327.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 110.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 196.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 177.5 |
C (mp-66) | <1 1 1> | <1 0 1> | 88.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 253.8 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 243.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 295.9 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 295.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 -1> | 128.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 253.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 253.8 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 262.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 236.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 327.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 203.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 203.1 |
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 |
---|---|---|---|
CuH6SO7 (mp-707170) | 0.6209 | 0.008 | 4 |
K2P2H2O7 (mp-723145) | 0.6328 | 0.490 | 4 |
FeP2(H4O5)2 (mp-743779) | 0.6637 | 0.097 | 4 |
Li2Ni(PO3)5 (mp-765977) | 0.6424 | 0.084 | 4 |
H10S(NO2)2 (mp-720843) | 0.5722 | 0.133 | 4 |
AlPO4 (mp-686615) | 0.6133 | 0.444 | 3 |
SiPbO3 (mp-21723) | 0.7389 | 0.000 | 3 |
Re2H4O9 (mp-625238) | 0.6780 | 0.039 | 3 |
Si2H2O3 (mp-627349) | 0.7265 | 0.567 | 3 |
Sb(PO3)4 (mp-765584) | 0.7051 | 0.091 | 3 |
Na2MgB12(H4O7)4 (mp-743656) | 0.5929 | 0.656 | 5 |
LiFeP2H5O9 (mp-850377) | 0.5479 | 0.039 | 5 |
Li4CrP6(H4O11)2 (mp-762858) | 0.6110 | 0.079 | 5 |
LiVP2H5O9 (mp-774186) | 0.5970 | 0.051 | 5 |
Li2SbP(OF3)2 (mp-776357) | 0.6131 | 0.084 | 5 |
Sn2H10C4N2O9F2 (mp-738663) | 0.7449 | 0.047 | 6 |
TeH9SN2O5F3 (mp-707276) | 0.5925 | 0.000 | 6 |
ZnP2H11C2NO8 (mp-707953) | 0.7095 | 0.055 | 6 |
Al2P3H17C4(NO6)2 (mp-709723) | 0.7292 | 0.056 | 6 |
Cu3As4H18C8I3(NO2)2 (mp-542554) | 0.7385 | 0.175 | 7 |
Cu3As4H18C8Br3(NO2)2 (mp-542553) | 0.6333 | 0.188 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: As H O |
Final Energy/Atom-5.7731 eV |
Corrected Energy-247.7781 eV
-247.7781 eV = -230.9231 eV (uncorrected energy) - 16.8550 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)