Final Magnetic Moment0.985 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-0.388 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.084 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 222.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 128.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 148.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 296.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 192.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 222.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 171.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 74.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 214.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 256.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 148.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 222.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 256.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 299.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 148.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 288.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 256.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 296.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 148.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 288.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 214.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 214.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 299.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 299.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 214.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 214.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 296.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 214.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 171.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 296.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 296.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 171.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 256.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 299.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 148.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 214.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 222.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 342.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 299.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 299.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 296.6 |
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 |
---|---|---|---|
MoBr3 (mp-23312) | 0.3241 | 0.066 | 2 |
ZrI3 (mp-570188) | 0.7107 | 0.000 | 2 |
TcCl3 (mp-1078708) | 0.6892 | 0.091 | 2 |
MoBr3 (mp-665231) | 0.2956 | 0.066 | 2 |
TiI3 (mp-23264) | 0.2837 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Br |
Final Energy/Atom-4.2056 eV |
Corrected Energy-67.2890 eV
-67.2890 eV = -67.2890 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)