Final Magnetic Moment0.178 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-0.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.202 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. |
Density5.17 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> | 199.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 168.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 371.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 142.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 313.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 313.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 256.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 166.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 313.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 342.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 142.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 313.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 228.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 85.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 313.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 171.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 142.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 228.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 313.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 313.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 371.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 166.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 371.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 171.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 85.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 342.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 228.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 285.4 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 285.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 228.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 228.3 |
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 |
---|---|---|---|
Ga3Te3As (mp-675954) | 0.4006 | 0.028 | 3 |
In3AsSe3 (mp-675930) | 0.4387 | 0.019 | 3 |
Cd13(In13Se27)2 (mp-680136) | 0.3090 | 0.045 | 3 |
Cd(Ga3Te5)2 (mp-36641) | 0.3448 | 0.004 | 3 |
Ga2HgTe4 (mp-675792) | 0.4753 | 0.035 | 3 |
K2In3CuSe6 (mp-21713) | 0.6455 | 0.000 | 4 |
RbCuSnS3 (mp-541407) | 0.6235 | 0.000 | 4 |
GaAg(PSe3)2 (mp-654129) | 0.7348 | 0.000 | 4 |
K2Ga3CuSe6 (mp-10973) | 0.7455 | 0.000 | 4 |
Ga2Te3 (mp-38970) | 0.3282 | 0.000 | 2 |
In2S3 (mp-673633) | 0.3968 | 0.017 | 2 |
In7Te10 (mp-669311) | 0.5307 | 0.000 | 2 |
Ga2S3 (mp-32616) | 0.4610 | 0.001 | 2 |
Ga2Se3 (mp-1340) | 0.3384 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv Se |
Final Energy/Atom-3.8003 eV |
Corrected Energy-76.0064 eV
-76.0064 eV = -76.0064 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)