Final Magnetic Moment0.012 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-0.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuSe2 + AlCuSe2 |
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 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 150.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 240.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 184.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 270.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 90.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 150.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 150.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 150.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 150.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 187.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 360.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 150.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.3 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 120.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 150.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 300.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 330.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 180.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 270.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 270.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 150.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 150.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 150.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 330.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 150.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 270.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 270.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 60.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 150.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 150.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 270.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 120.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 240.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 240.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 90.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 270.2 |
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(CuS2)3 (mvc-14082) | 0.0767 | 0.113 | 3 |
Zn(GaS2)2 (mp-34467) | 0.3142 | 0.009 | 3 |
Mn(GaSe2)2 (mp-1078002) | 0.3381 | 0.011 | 3 |
Zn(GaS2)2 (mp-1078049) | 0.3186 | 0.009 | 3 |
Ga2FeSe4 (mp-1078053) | 0.3412 | 0.047 | 3 |
CaZnSO (mp-7204) | 0.5686 | 0.010 | 4 |
Li3Co2(GeO4)2 (mp-777152) | 0.6673 | 0.061 | 4 |
ZnAgPS4 (mp-558807) | 0.5932 | 0.000 | 4 |
CaFeSO (mp-1078415) | 0.6516 | 0.006 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.3426 | 0.036 | 4 |
GeAs (mp-9548) | 0.6676 | 0.003 | 2 |
GaTe (mp-542812) | 0.6895 | 0.003 | 2 |
C3N4 (mp-571653) | 0.4204 | 0.484 | 2 |
As4C3 (mp-568505) | 0.5187 | 0.872 | 2 |
Si3As4 (mp-570744) | 0.6748 | 0.059 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv Se |
Final Energy/Atom-4.1044 eV |
Corrected Energy-90.2974 eV
-90.2974 eV = -90.2974 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)