Final Magnetic Moment4.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.781 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. |
Density2.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.077 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
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 0> | 234.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 262.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 272.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 276.3 |
BaF2 (mp-1029) | <1 1 1> | <1 -1 -1> | 267.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 292.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 292.9 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 276.3 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 267.7 |
InAs (mp-20305) | <1 1 1> | <1 -1 -1> | 267.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 267.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 319.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 234.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 267.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 267.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 213.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 267.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 267.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 267.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 272.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 262.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 175.7 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 262.9 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 207.2 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 207.2 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 319.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 -1> | 239.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 267.0 |
BN (mp-984) | <1 1 0> | <0 1 0> | 267.0 |
BN (mp-984) | <1 1 1> | <1 1 -1> | 239.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 -1> | 207.2 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 0> | 313.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 320.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 262.9 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 319.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 267.1 |
Al (mp-134) | <1 1 1> | <1 1 -1> | 319.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 272.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 320.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 -1> | 239.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 328.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 320.4 |
BN (mp-984) | <0 0 1> | <0 1 -1> | 207.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 58.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 0> | 235.0 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 234.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 -1 0> | 235.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 234.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
As3(HO2)5 (mp-27404) | 0.6658 | 0.000 | 3 |
Ti7Cr12O48 (mp-853216) | 0.7045 | 0.084 | 3 |
Ge7H18O23 (mp-627442) | 0.6600 | 0.074 | 3 |
Ge7H18O23 (mp-627418) | 0.7416 | 0.092 | 3 |
NiB6(H8O9)2 (mp-743612) | 0.5415 | 0.032 | 4 |
MnH8(SO6)2 (mp-779401) | 0.5371 | 0.027 | 4 |
AlH11SO10 (mp-722527) | 0.5398 | 0.000 | 4 |
MnH10SO9 (mp-541186) | 0.5068 | 0.019 | 4 |
MnH10SeO9 (mp-542221) | 0.4717 | 0.017 | 4 |
ZnP4H16(NO8)2 (mp-24267) | 0.0909 | 0.002 | 5 |
TeP4H26(NO5)4 (mp-722988) | 0.4276 | 0.034 | 5 |
NiP4H16(NO8)2 (mp-762563) | 0.1743 | 0.000 | 5 |
TeP2H16N2O13 (mp-707772) | 0.3921 | 0.045 | 5 |
CoP4H16(NO8)2 (mp-25495) | 0.1793 | 0.000 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5044 | 0.002 | 6 |
AlCuH28S2ClO22 (mp-706670) | 0.5159 | 0.007 | 6 |
GaH20C2S2NO14 (mp-556589) | 0.4965 | 0.065 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.5075 | 0.003 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.5976 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P H N O |
Final Energy/Atom-6.0071 eV |
Corrected Energy-247.1937 eV
-247.1937 eV = -234.2762 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 1.6809 eV (MP Advanced Correction)
|
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)