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-0.312 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.404 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
C (mp-48) | <1 0 1> | <0 0 1> | 227.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 265.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 297.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 189.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 341.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 222.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 303.7 |
C (mp-48) | <0 0 1> | <1 1 0> | 105.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 250.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 303.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 151.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 189.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 189.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 189.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 341.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 222.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 341.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 265.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 189.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 189.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 297.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 222.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 265.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 303.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 227.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 250.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 189.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 250.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 265.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 189.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 250.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 303.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 222.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 265.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 265.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 303.7 |
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 |
---|---|---|---|
CdSnAs2 (mp-3829) | 0.0210 | 0.000 | 3 |
ZnGeAs2 (mp-4008) | 0.0172 | 0.000 | 3 |
MgSnP2 (mp-1009083) | 0.0161 | 0.010 | 3 |
AlCuSe2 (mp-8016) | 0.0214 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0238 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0117 | 0.037 | 4 |
CoCu2GeS4 (mp-6498) | 0.0421 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0472 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0242 | 0.037 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0781 | 0.037 | 4 |
CoO (mp-557513) | 0.0424 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0424 | 1.083 | 2 |
CuS (mp-760381) | 0.0409 | 0.013 | 2 |
CoO (mp-24864) | 0.0424 | 0.000 | 2 |
CoO (mp-715460) | 0.0420 | 0.000 | 2 |
Si (mp-149) | 0.0424 | 0.000 | 1 |
Sn (mp-117) | 0.0424 | 0.000 | 1 |
C (mp-66) | 0.0424 | 0.136 | 1 |
Ge (mp-32) | 0.0424 | 0.000 | 1 |
Se (mp-12771) | 0.0424 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sn_d As |
Final Energy/Atom-4.0438 eV |
Corrected Energy-32.3506 eV
-32.3506 eV = -32.3506 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)