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-2.872 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. |
Density6.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.571 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 0 1> | 200.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 133.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 63.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 222.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 249.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 249.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 222.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 312.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 222.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 160.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 267.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 249.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 199.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 222.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 249.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 249.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 252.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 252.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 349.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 44.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 222.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 189.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 222.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 49.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 44.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 66.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 63.0 |
YVO4 (mp-19133) | <1 1 1> | <1 1 1> | 80.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 44.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 222.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 222.9 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 189.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 222.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 149.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 315.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 349.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 149.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 315.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 222.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 199.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 222.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 312.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 149.8 |
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 |
---|---|---|---|
LuAsO4 (mp-7644) | 0.0380 | 0.000 | 3 |
ErAsO4 (mp-772156) | 0.0394 | 0.000 | 3 |
CeVO4 (mp-19214) | 0.0341 | 0.056 | 3 |
HoAsO4 (mp-12944) | 0.0482 | 0.000 | 3 |
ZrSiO4 (mp-4820) | 0.0562 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5963 | 0.000 | 4 |
Ho2SiSO4 (mp-17366) | 0.6169 | 0.019 | 4 |
Er2SiSO4 (mp-555990) | 0.6053 | 0.020 | 4 |
Ca2AsClO4 (mp-560595) | 0.6215 | 0.000 | 4 |
PrTl(MoO4)2 (mp-19579) | 0.6353 | 0.006 | 4 |
TlCl2 (mp-27205) | 0.6377 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.5201 | 0.000 | 2 |
InI2 (mp-29312) | 0.5302 | 0.000 | 2 |
InBr2 (mp-568108) | 0.5478 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.5879 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.3985 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.4290 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.5874 | 0.000 | 5 |
YbZr7Si7PO32 (mp-690946) | 0.4524 | 0.018 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.3693 | 0.008 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 As O |
Final Energy/Atom-7.2247 eV |
Corrected Energy-92.3147 eV
-92.3147 eV = -86.6964 eV (uncorrected energy) - 5.6183 eV (MP Anion 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)