Final Magnetic Moment9.418 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.271 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. |
Density7.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNpTe2 + Te |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 0> | 164.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 219.3 |
C (mp-48) | <1 0 1> | <0 1 0> | 164.5 |
C (mp-48) | <1 1 0> | <0 1 0> | 310.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 230.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 292.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 237.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 274.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 347.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 173.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 347.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 219.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 230.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 292.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 310.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 347.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 347.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 292.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 237.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 292.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 219.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 328.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 310.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 292.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 127.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 91.4 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 237.6 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 201.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 237.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 292.4 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 292.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 219.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 292.4 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 310.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 237.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 182.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 347.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 274.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 219.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 237.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 310.7 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 274.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 219.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 292.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 146.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 292.4 |
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 |
---|---|---|---|
TmTe3 (mp-1025537) | 0.6247 | 0.048 | 2 |
HoTe3 (mp-1025395) | 0.6278 | 0.285 | 2 |
LuTe3 (mp-1025470) | 0.6205 | 0.257 | 2 |
ErTe3 (mp-569701) | 0.6385 | 0.320 | 2 |
ThRu (mp-12775) | 0.6686 | 0.000 | 2 |
Li(Mo3S4)2 (mp-675711) | 0.7421 | 0.041 | 3 |
Mg(Mo3S4)2 (mp-676282) | 0.7424 | 0.035 | 3 |
Mg(Mo3Se4)2 (mp-675743) | 0.6575 | 0.060 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Np Te |
Final Energy/Atom-5.7959 eV |
Corrected Energy-46.3674 eV
-46.3674 eV = -46.3674 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)