Final Magnetic Moment0.003 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-0.047 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. |
Density7.30 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.002 | 126.6 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.003 | 126.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.034 | 265.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.052 | 253.2 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 0.065 | 271.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.065 | 126.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.071 | 265.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.089 | 134.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.093 | 271.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.096 | 134.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.097 | 265.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.114 | 271.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.116 | 265.5 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.120 | 126.6 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.123 | 134.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.127 | 253.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.135 | 88.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.135 | 134.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.140 | 265.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.160 | 253.2 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.179 | 126.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.182 | 177.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.195 | 134.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.203 | 134.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.207 | 253.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 0.214 | 253.2 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 0.223 | 253.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.226 | 253.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.240 | 134.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.241 | 181.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.241 | 265.5 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.244 | 253.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.256 | 265.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.271 | 88.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.297 | 271.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 0.317 | 253.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 0.335 | 126.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.391 | 126.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 0.392 | 271.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 0.412 | 126.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.427 | 253.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.437 | 181.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.439 | 265.5 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.446 | 265.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.488 | 265.5 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.518 | 265.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.525 | 271.5 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.565 | 253.2 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 0.588 | 253.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.629 | 177.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 59 | 73 | 0 | 0 | 0 |
59 | 139 | 71 | 0 | 0 | 0 |
73 | 71 | 117 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.9 | -2.6 | -8.9 | 0 | 0 | 0 |
-2.6 | 10.8 | -5 | 0 | 0 | 0 |
-8.9 | -5 | 17.1 | 0 | 0 | 0 |
0 | 0 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 23.1 |
Shear Modulus GV34 GPa |
Bulk Modulus KV85 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR84 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZn16 (mp-1016109) | 0.0971 | 0.000 | 2 |
HfZn16 (mp-1016106) | 0.0826 | 0.000 | 2 |
TiZn16 (mp-2327) | 0.0786 | 0.000 | 2 |
Li11Ge6 (mp-29631) | 0.7066 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Zn |
Final Energy/Atom-1.8261 eV |
Corrected Energy-62.0879 eV
-62.0879 eV = -62.0879 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)