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 / Atom0.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.333 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap2.608 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 287.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 19.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.6 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 123.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 38.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 172.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 249.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 109.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 0 0> | 231.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 109.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 198.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 66.1 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 153.4 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | 66.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 38.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 22.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 249.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 109.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 95.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 77.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 22.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 198.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 0 0> | 198.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 11.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 153.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 38.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 66.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 249.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 109.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 231.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 22.0 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 153.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 110.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 143.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 218.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 38.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 143.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 110.6 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 275.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 1> | 98.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 153.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 143.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 249.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 134.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 57.5 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 66.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 134.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1191 | 58 | 58 | 0 | 0 | 0 |
58 | 932 | 171 | 0 | 0 | 0 |
58 | 171 | 932 | 0 | 0 | 0 |
0 | 0 | 0 | 320 | 0 | 0 |
0 | 0 | 0 | 0 | 445 | 0 |
0 | 0 | 0 | 0 | 0 | 445 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
0.8 | -0.0 | -0.0 | -0.0 | -0.0 | -0.0 |
-0.0 | 1.1 | -0.2 | 0.0 | 0.0 | -0.0 |
-0.0 | -0.2 | 1.1 | 0.0 | -0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 3.1 | -0.0 | -0.0 |
-0.0 | 0.0 | -0.0 | -0.0 | 2.2 | -0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | -0.0 | 2.2 |
Shear Modulus GV427 GPa |
Bulk Modulus KV403 GPa |
Shear Modulus GR413 GPa |
Bulk Modulus KR402 GPa |
Shear Modulus GVRH420 GPa |
Bulk Modulus KVRH403 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.11 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgAsSe (mp-985442) | 0.4660 | 0.014 | 3 |
Ag2GeSe3 (mp-1096802) | 0.5353 | 0.000 | 3 |
Li2BiO3 (mp-755487) | 0.5314 | 0.091 | 3 |
Zn2ReN3 (mp-1029257) | 0.5283 | 0.000 | 3 |
ZnGeN2 (mp-1029779) | 0.3492 | 0.069 | 3 |
CdCu2SnTe4 (mp-1091413) | 0.5837 | 0.011 | 4 |
Li2AlVO4 (mp-770183) | 0.5693 | 0.153 | 4 |
Li2AlCoO4 (mp-769769) | 0.5928 | 0.076 | 4 |
Cu2SnHgTe4 (mp-1079012) | 0.5729 | 0.004 | 4 |
Cu2SnHgSe4 (mp-16566) | 0.5927 | 0.000 | 4 |
BC (mp-984728) | 0.4834 | 0.540 | 2 |
BeO (mp-7599) | 0.2337 | 0.012 | 2 |
SiB (mp-978495) | 0.4807 | 0.412 | 2 |
BN (mp-13151) | 0.1918 | 0.179 | 2 |
ZnO (mp-1093993) | 0.0412 | 0.023 | 2 |
Si (mp-999200) | 0.0519 | 0.103 | 1 |
Si (mp-1079297) | 0.4021 | 0.074 | 1 |
C (mp-1078845) | 0.5254 | 0.266 | 1 |
C (mp-1080826) | 0.4153 | 0.299 | 1 |
Si (mp-1095269) | 0.4960 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-8.8936 eV |
Corrected Energy-35.5743 eV
-35.5743 eV = -35.5743 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)