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-1.714 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. |
Density5.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.079 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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) | <0 0 1> | <1 0 0> | 297.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 177.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 266.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 266.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 145.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 290.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 198.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 217.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 234.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 217.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 234.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 234.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 234.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 254.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 191.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 217.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 318.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 290.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 217.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 217.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 145.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 290.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 170.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 140.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 266.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 254.6 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 217.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 148.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 311.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 145.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 49.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 72.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 234.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 217.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 140.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 217.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 217.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 254.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 328.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 311.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 217.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 217.9 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 222.4 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 234.5 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 234.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 217.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 222.4 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TbCuS2 (mp-5737) | 0.1712 | 0.000 | 3 |
SmCuS2 (mp-5081) | 0.0789 | 0.000 | 3 |
PrCuSe2 (mp-11792) | 0.1779 | 0.000 | 3 |
PrCuS2 (mp-16684) | 0.0476 | 0.000 | 3 |
LaCuS2 (mp-4841) | 0.1774 | 0.000 | 3 |
LaCuTeS (mp-10288) | 0.7201 | 0.000 | 4 |
Bi2Se3 (mp-23164) | 0.6742 | 0.026 | 2 |
Ag2Se (mp-568971) | 0.6731 | 0.008 | 2 |
Mg2Si3 (mp-1073438) | 0.6725 | 0.305 | 2 |
LaSe2 (mp-28223) | 0.6554 | 0.138 | 2 |
Bi2S3 (mp-22856) | 0.6719 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Cu_pv S |
Final Energy/Atom-5.6615 eV |
Corrected Energy-95.8923 eV
-95.8923 eV = -90.5846 eV (uncorrected energy) - 5.3077 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)