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-0.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCdP2 |
Band Gap1.591 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 MauguinP41212 [92] |
HallP 4abw 2nw |
Point Group422 |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 201.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 143.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 316.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 201.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 154.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 214.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 107.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 86.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 107.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 258.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 143.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 345.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 214.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 287.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 230.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 143.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 86.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 316.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 57.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 230.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 143.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 201.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 222.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 143.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 316.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 86.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 345.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 230.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 287.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 201.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 230.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 151.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 230.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 143.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 316.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 143.8 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 222.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 230.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 316.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 172.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 115.1 |
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 |
---|---|---|---|
MgGeN2 (mp-7798) | 0.3298 | 0.000 | 3 |
MnGeN2 (mp-20692) | 0.3313 | 0.125 | 3 |
ZnSiN2 (mp-1020712) | 0.3260 | 0.000 | 3 |
LiGe2N3 (mp-1020059) | 0.3133 | 0.000 | 3 |
Li2GeO3 (mp-15349) | 0.3221 | 0.000 | 3 |
Li3AlGeO5 (mp-6765) | 0.3431 | 0.000 | 4 |
Li2AlFeO4 (mp-770698) | 0.3000 | 0.097 | 4 |
Li3AlFeO5 (mp-770691) | 0.3253 | 0.212 | 4 |
Li3GaGeO5 (mp-17685) | 0.3355 | 0.000 | 4 |
Na2CdSnS4 (mp-561075) | 0.3407 | 0.000 | 4 |
CdP2 (mp-913) | 0.0041 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.2885 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.2893 | 0.000 | 2 |
CdP2 (mp-402) | 0.2765 | 0.001 | 2 |
ZnP2 (mp-1392) | 0.3632 | 0.004 | 2 |
Si (mp-1079297) | 0.4887 | 0.072 | 1 |
Si (mp-971661) | 0.5924 | 0.080 | 1 |
C (mp-1078845) | 0.4409 | 0.266 | 1 |
C (mp-1080826) | 0.4515 | 0.299 | 1 |
Si (mp-1095269) | 0.4283 | 0.094 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd P |
Final Energy/Atom-4.0381 eV |
Corrected Energy-96.9149 eV
Uncorrected energy = -96.9149 eV
Corrected energy = -96.9149 eV
|
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)