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-3.067 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.743 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 286.5 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 263.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 286.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 222.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 254.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 350.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 350.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 215.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 321.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 350.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 215.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 159.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 143.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 254.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 350.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 350.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 286.5 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 222.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 254.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 245.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 254.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 254.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 350.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 192.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 192.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 318.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 254.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 245.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 286.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 192.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 254.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 254.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 215.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 286.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 350.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 286.5 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 87.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 192.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 95.5 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 263.0 |
BN (mp-984) | <1 1 1> | <1 1 0> | 263.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 71.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 245.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 254.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 143.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 -1> | 263.0 |
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 |
---|---|---|---|
Tm2(WO4)3 (mp-772346) | 0.6657 | 0.051 | 3 |
La2(MoO4)3 (mp-578938) | 0.6058 | 0.000 | 3 |
Nd2(MoO4)3 (mp-698669) | 0.6150 | 0.000 | 3 |
Dy2(WO4)3 (mp-510253) | 0.6653 | 0.038 | 3 |
Eu2(MoO4)3 (mp-640920) | 0.6462 | 0.454 | 3 |
TbMoO4F (mp-566864) | 0.1019 | 0.004 | 4 |
DyMoO4F (mp-686909) | 0.0697 | 0.000 | 4 |
ErMoO4F (mp-565302) | 0.0232 | 0.000 | 4 |
YMoO4F (mp-566693) | 0.0828 | 0.025 | 4 |
HoMoO4F (mp-566496) | 0.0456 | 0.002 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Tm_3 Mo_pv O F |
Final Energy/Atom-7.3806 eV |
Corrected Energy-232.3051 eV
Uncorrected energy = -206.6571 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -232.3051 eV
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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)