Final Magnetic Moment0.001 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-0.934 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. |
Density5.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <1 0 1> | 0.001 | 127.9 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.002 | 213.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.003 | 127.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.013 | 100.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.022 | 127.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.023 | 100.7 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 0.028 | 302.0 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.042 | 162.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.043 | 142.0 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.046 | 60.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 0.048 | 81.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.048 | 162.3 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.049 | 162.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.055 | 60.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.056 | 162.3 |
TiO2 (mp-390) | <0 0 1> | <0 1 1> | 0.057 | 100.8 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 0.058 | 127.9 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.061 | 81.1 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.068 | 182.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.071 | 235.1 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 0.078 | 67.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.081 | 240.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.085 | 284.0 |
CaCO3 (mp-3953) | <1 0 1> | <0 1 1> | 0.091 | 268.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.093 | 142.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.104 | 182.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.106 | 162.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.108 | 344.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.113 | 160.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 0.114 | 162.3 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 0.116 | 235.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.128 | 138.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 0.130 | 107.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.142 | 162.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 0.144 | 127.9 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.145 | 230.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.156 | 75.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.166 | 304.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.170 | 304.3 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.170 | 162.3 |
GaSb (mp-1156) | <1 0 0> | <0 1 1> | 0.170 | 235.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 1> | 0.174 | 127.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.176 | 101.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.178 | 322.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.179 | 182.6 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.184 | 162.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.187 | 107.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.193 | 151.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 0.195 | 134.3 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.208 | 213.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
297 | 75 | 70 | 0 | 0 | 0 |
75 | 229 | 107 | 0 | 0 | 0 |
70 | 107 | 244 | 0 | 0 | 0 |
0 | 0 | 0 | 138 | 0 | 0 |
0 | 0 | 0 | 0 | 78 | 0 |
0 | 0 | 0 | 0 | 0 | 94 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.9 | -0.7 | 0 | 0 | 0 |
-0.9 | 5.7 | -2.2 | 0 | 0 | 0 |
-0.7 | -2.2 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.3 | 0 | 0 |
0 | 0 | 0 | 0 | 12.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.7 |
Shear Modulus GV97 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH93 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3449 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.3880 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4154 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3078 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.5830 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.3376 | 0.106 | 4 |
TiSi (mp-7092) | 0.1915 | 0.000 | 2 |
ZrGe (mp-1025513) | 0.2435 | 0.000 | 2 |
HfSi (mp-1042) | 0.0782 | 0.000 | 2 |
LuGa (mp-1001613) | 0.2365 | 0.000 | 2 |
ScGa (mp-11411) | 0.2443 | 0.000 | 2 |
Si (mp-1001113) | 0.6491 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Si |
Final Energy/Atom-7.9198 eV |
Corrected Energy-63.3588 eV
-63.3588 eV = -63.3588 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)