Final Magnetic Moment0.003 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-0.298 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnSe2 + Cu5Sn2Se7 + ZnSe + Se |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 217.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 260.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 217.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 325.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 117.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 234.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 234.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 260.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 65.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 234.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 325.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 325.4 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 217.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 117.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 260.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 325.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 217.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 234.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 217.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 217.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 234.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 217.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 325.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 217.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 234.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 65.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 260.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 117.1 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 117.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 65.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 290.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 117.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 72.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 117.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 217.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 217.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 130.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 217.6 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 290.1 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 217.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 325.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 195.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 290.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 325.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 260.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 72.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 260.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 65.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 325.4 |
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 |
---|---|---|---|
Al2(CuSe2)3 (mvc-11795) | 0.3426 | 0.079 | 3 |
Al2(CuS2)3 (mvc-14082) | 0.3784 | 0.113 | 3 |
Cu2HgI4 (mp-23353) | 0.4267 | 0.000 | 3 |
Cu6As4S9 (mp-28717) | 0.3374 | 0.000 | 3 |
Cu2HgI4 (mp-568598) | 0.4270 | 0.002 | 3 |
Cu6Hg3(AsS3)4 (mp-6287) | 0.5459 | 0.002 | 4 |
Li3Fe2(SiO4)2 (mp-763739) | 0.6077 | 0.064 | 4 |
Li3Co2(GeO4)2 (mp-777152) | 0.6148 | 0.061 | 4 |
Li2Ga2GeS6 (mp-554782) | 0.6107 | 0.034 | 4 |
ZnAgPS4 (mp-558807) | 0.5978 | 0.000 | 4 |
GeAs (mp-9548) | 0.6530 | 0.003 | 2 |
GaTe (mp-542812) | 0.6896 | 0.003 | 2 |
C3N4 (mp-571653) | 0.6853 | 0.484 | 2 |
As4C3 (mp-568505) | 0.6859 | 0.872 | 2 |
Cu2P7 (mp-28034) | 0.5679 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cu_pv Sn_d Se |
Final Energy/Atom-3.8739 eV |
Corrected Energy-58.1088 eV
-58.1088 eV = -58.1088 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)