Final Magnetic Moment6.000 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-2.067 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.192 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(MoO2)2 |
Band Gap0.000 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 [1] |
HallP 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 282.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 247.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 352.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 247.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 176.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 317.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 282.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 282.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 286.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 352.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 176.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 247.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 247.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 286.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 282.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 247.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 176.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 105.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 317.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 352.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 317.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 176.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 352.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 317.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 282.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 97.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 195.8 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 247.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 293.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 293.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 286.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 282.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 352.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 176.4 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 247.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 317.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 176.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 97.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 97.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 295.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 247.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 105.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 97.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 317.6 |
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 |
---|---|---|---|
Mg(WO2)2 (mvc-5978) | 0.2132 | 0.408 | 3 |
Ca(WO2)2 (mvc-6218) | 0.3739 | 0.487 | 3 |
Zn(MoO2)2 (mvc-6365) | 0.3751 | 0.186 | 3 |
Mg(WO2)2 (mvc-6372) | 0.3014 | 0.438 | 3 |
Mg(MoO2)2 (mvc-6176) | 0.3044 | 0.184 | 3 |
Li4Nb3Fe5O16 (mp-770110) | 0.3242 | 0.077 | 4 |
Li4Mn5Nb3O16 (mp-773388) | 0.3249 | 0.083 | 4 |
Li4Co3Sb5O16 (mp-770677) | 0.2888 | 0.057 | 4 |
Li4Ni2OF7 (mp-764696) | 0.2983 | 0.070 | 4 |
Li4Ni3Sb5O16 (mp-774248) | 0.2848 | 0.081 | 4 |
Ge3N4 (mp-641541) | 0.6650 | 0.208 | 2 |
Fe23O32 (mp-776135) | 0.6209 | 0.107 | 2 |
Fe3O4 (mp-650112) | 0.6475 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.6620 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.6573 | 0.073 | 2 |
Li4Fe2Co3Sb3O16 (mp-764902) | 0.3413 | 0.079 | 5 |
Li4Mn2Co3Te3O16 (mp-767658) | 0.3231 | 0.085 | 5 |
Li4Nb2Cr3Cu3O16 (mp-775290) | 0.3512 | 0.056 | 5 |
Li4Co3Cu2Sb3O16 (mp-763275) | 0.3190 | 0.108 | 5 |
Li4Ti3Mn3(CuO8)2 (mp-781494) | 0.2873 | 0.085 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Mg_pv Mo_pv O |
Final Energy/Atom-6.8115 eV |
Corrected Energy-345.3096 eV
-345.3096 eV = -286.0826 eV (uncorrected energy) - 42.3720 eV (MP Advanced Correction) - 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)