Final Magnetic Moment5.000 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-1.421 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnH2SeO5 + H2O |
Band Gap2.796 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 307.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 81.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 245.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 277.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 192.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 295.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 287.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 115.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 231.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 287.5 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 173.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 231.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 244.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 81.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 196.7 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 244.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 153.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 215.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 277.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 115.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 277.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 278.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 277.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 287.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 244.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 307.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 244.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 308.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 287.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 115.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 346.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 346.4 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 192.4 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 225.3 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 98.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 269.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 163.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 115.5 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 98.4 |
BN (mp-984) | <1 0 0> | <0 1 1> | 287.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 230.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 230.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 307.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 244.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 192.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 245.0 |
MoS2 (mp-1434) | <1 1 0> | <1 1 1> | 244.1 |
Al (mp-134) | <1 0 0> | <1 -1 1> | 244.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 115.5 |
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 |
---|---|---|---|
As3(HO2)5 (mp-27404) | 0.7295 | 0.000 | 3 |
Ge7H18O23 (mp-627442) | 0.6786 | 0.093 | 3 |
Ge7H18O23 (mp-627418) | 0.7227 | 0.110 | 3 |
Co2P2H12O13 (mp-782822) | 0.3600 | 0.129 | 4 |
MnH10SO9 (mp-541186) | 0.2811 | 0.019 | 4 |
MgH12SeO10 (mp-757290) | 0.3322 | 0.012 | 4 |
MgH14SO11 (mp-24396) | 0.3433 | 0.012 | 4 |
NiH14SO11 (mp-25786) | 0.2945 | 0.017 | 4 |
Al3P2H14(O5F)3 (mp-698160) | 0.4444 | 0.016 | 5 |
RbMgAs(H6O5)2 (mp-559463) | 0.4456 | 0.000 | 5 |
NiP4H16(NO8)2 (mp-762563) | 0.4288 | 0.013 | 5 |
RbMgP(H6O5)2 (mp-604725) | 0.4345 | 0.000 | 5 |
CoNiH24(SO10)2 (mp-542386) | 0.2654 | 0.008 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.3423 | 0.024 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.4710 | 0.052 | 6 |
AlCuH28S2ClO22 (mp-706670) | 0.3803 | 0.006 | 6 |
AlZnH16N(OF)6 (mp-773079) | 0.3914 | 0.003 | 6 |
Be2CoH20N2(O3F4)2 (mp-25732) | 0.4808 | 0.000 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7444 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H Se O |
Final Energy/Atom-5.3057 eV |
Corrected Energy-238.8427 eV
-238.8427 eV = -222.8398 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 3.3617 eV (MP Advanced 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)