Final Magnetic Moment5.779 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-0.017 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. |
Density11.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 147.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 58.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 245.6 |
C (mp-48) | <1 1 0> | <0 1 1> | 173.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 202.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 202.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 289.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 171.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 216.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 202.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 285.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 216.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 193.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 216.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 147.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 176.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 147.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 115.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 176.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 293.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 294.7 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 261.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 234.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 115.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 289.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 117.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 160.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 196.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 318.1 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 202.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 86.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 318.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 216.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 234.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 173.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 228.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 327.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 285.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 231.3 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 171.0 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 261.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 234.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 202.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 193.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 173.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 176.1 |
BN (mp-984) | <1 1 1> | <1 1 1> | 65.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 1> | 302.7 |
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 |
---|---|---|---|
YbSbPd (mp-20540) | 0.2928 | 0.000 | 3 |
TbSbRh (mp-22115) | 0.2488 | 0.000 | 3 |
DySnPd (mp-30618) | 0.2864 | 0.000 | 3 |
ErNiSn (mp-622620) | 0.2592 | 0.000 | 3 |
YSnPd (mp-1095628) | 0.2644 | 0.000 | 3 |
EuCd2 (mp-573614) | 0.3153 | 0.000 | 2 |
HoCu2 (mp-30584) | 0.3176 | 0.000 | 2 |
CaAg2 (mp-13270) | 0.2931 | 0.000 | 2 |
EuAu2 (mp-1071698) | 0.2821 | 0.000 | 2 |
EuAg2 (mp-1436) | 0.1856 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Cu_pv |
Final Energy/Atom-7.5058 eV |
Corrected Energy-45.0349 eV
-45.0349 eV = -45.0349 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)