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-0.236 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density1.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgH2 |
Band Gap2.072 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 0> | <1 0 0> | 45.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 177.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 280.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 228.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 205.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 303.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 177.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 256.7 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 250.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 271.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 210.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 137.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 70.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 210.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 354.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 210.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 177.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 350.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 274.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 266.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 354.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 205.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 250.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 350.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 254.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 205.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 271.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 254.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 205.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 140.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 200.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 200.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 256.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 210.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 233.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 163.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 274.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 318.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 200.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 88.7 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 271.3 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 200.4 |
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 |
---|---|---|---|
LiFeF4 (mp-776803) | 0.4664 | 0.068 | 3 |
BiOF (mp-753478) | 0.5364 | 0.019 | 3 |
CeZr7O16 (mp-752503) | 0.5829 | 0.024 | 3 |
CeZr11O24 (mp-752706) | 0.5728 | 0.017 | 3 |
ScOF (mp-4661) | 0.5606 | 0.000 | 3 |
Li3NbOF6 (mp-769384) | 0.6812 | 0.046 | 4 |
KLiNiO2 (mp-776912) | 0.7326 | 0.058 | 4 |
Rb2O (mp-776890) | 0.3929 | 0.014 | 2 |
TmCl2 (mp-27302) | 0.4278 | 0.269 | 2 |
MgH2 (mp-569051) | 0.2821 | 0.040 | 2 |
SnO2 (mp-560417) | 0.4185 | 0.134 | 2 |
K2O (mp-776016) | 0.3603 | 0.020 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv H |
Final Energy/Atom-2.9278 eV |
Corrected Energy-70.2665 eV
-70.2665 eV = -70.2665 eV (uncorrected energy)
|
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)