Final Magnetic Moment6.973 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-1.599 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. |
Density7.42 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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 1 0> | 146.2 |
C (mp-48) | <1 0 0> | <1 1 1> | 206.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.4 |
C (mp-48) | <1 1 1> | <1 0 1> | 229.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 275.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 234.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 191.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 195.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 195.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 137.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 310.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 301.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 284.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 268.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 97.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 137.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 301.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 268.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 137.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 33.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 48.7 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 241.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 251.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 318.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 292.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 251.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 133.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 229.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 344.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 200.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 306.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 200.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 318.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 167.4 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 153.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 172.3 |
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 |
---|---|---|---|
USbTe (mp-7935) | 0.1512 | 0.000 | 3 |
UAsSe (mp-22595) | 0.1659 | 0.081 | 3 |
ThBiTe (mp-1019362) | 0.1430 | 0.000 | 3 |
NpSbTe (mp-1018824) | 0.1148 | 0.000 | 3 |
ThPS (mp-12876) | 0.1531 | 0.000 | 3 |
TbSe2 (mp-1025077) | 0.0210 | 0.020 | 2 |
SmSe2 (mp-1019253) | 0.0190 | 0.000 | 2 |
NdSe2 (mp-1018817) | 0.0167 | 0.020 | 2 |
HoS2 (mp-1018727) | 0.0225 | 0.000 | 2 |
TmS2 (mp-1071948) | 0.0178 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Se |
Final Energy/Atom-8.6214 eV |
Corrected Energy-51.7283 eV
-51.7283 eV = -51.7283 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)