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 OrderingNon-magnetic |
Formation Energy / Atom-1.139 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnS |
Band Gap2.042 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 321.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 347.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 205.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 269.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 205.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 192.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 372.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 359.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 205.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 321.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 269.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 308.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 269.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 192.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 205.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 269.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 205.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 334.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 269.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 192.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 269.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 192.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 205.6 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 115.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 257.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 102.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 90.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 308.4 |
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 |
---|---|---|---|
CoSi(CuS2)2 (mp-11769) | 0.0979 | 0.074 | 4 |
MnAg2GeTe4 (mp-1025568) | 0.1166 | 0.007 | 4 |
FeSi(CuSe2)2 (mp-1025510) | 0.0993 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.1019 | 0.041 | 4 |
CoCu2GeS4 (mp-6498) | 0.0988 | 0.061 | 4 |
ZnS (mp-557054) | 0.0020 | 0.001 | 2 |
ZnS (mp-556815) | 0.0018 | 0.001 | 2 |
ZnS (mp-555410) | 0.0064 | 0.002 | 2 |
SiC (mp-568619) | 0.0027 | 0.001 | 2 |
ZnS (mp-556005) | 0.0061 | 0.001 | 2 |
BeSiN2 (mp-15704) | 0.0902 | 0.001 | 3 |
InAgTe2 (mp-22386) | 0.0922 | 0.000 | 3 |
ZnGeP2 (mp-4524) | 0.0924 | 0.000 | 3 |
GaCuSe2 (mp-4840) | 0.0917 | 0.000 | 3 |
FeCuS2 (mp-640073) | 0.0918 | 0.111 | 3 |
C (mp-611426) | 0.0248 | 0.145 | 1 |
C (mp-569567) | 0.0257 | 0.174 | 1 |
C (mp-616440) | 0.0281 | 0.141 | 1 |
C (mp-569517) | 0.0227 | 0.145 | 1 |
C (mp-611448) | 0.0245 | 0.142 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: Zn S |
Final Energy/Atom-3.5077 eV |
Corrected Energy-107.5046 eV
-107.5046 eV = -98.2162 eV (uncorrected energy) - 9.2884 eV (MP Anion Correction)
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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)