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-0.065 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. |
Density7.01 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 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.005 | 126.4 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.006 | 126.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.027 | 266.3 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.027 | 266.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.028 | 266.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.034 | 252.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.041 | 134.5 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.047 | 266.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.048 | 134.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.077 | 126.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.084 | 134.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.115 | 252.8 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.129 | 126.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.131 | 266.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.137 | 134.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.141 | 134.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.152 | 134.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 1> | 0.153 | 252.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.153 | 269.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.158 | 266.3 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 0.161 | 252.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.166 | 266.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.169 | 252.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.177 | 177.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 0.179 | 252.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.179 | 134.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.187 | 179.9 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.188 | 126.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.190 | 88.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.191 | 269.9 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.201 | 252.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.208 | 269.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 1> | 0.215 | 252.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 1> | 0.250 | 126.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 1> | 0.266 | 252.8 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 0.270 | 266.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.288 | 266.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 0.333 | 126.4 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.335 | 266.3 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.352 | 252.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.462 | 177.6 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 0.504 | 252.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.521 | 266.3 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.553 | 266.3 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.560 | 252.8 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.722 | 161.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.763 | 177.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.792 | 266.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.812 | 266.3 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 1.092 | 177.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 63 | 65 | 0 | 0 | 0 |
63 | 118 | 68 | 0 | 0 | 0 |
65 | 68 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.7 | -5.7 | -8.4 | 0 | 0 | 0 |
-5.7 | 15 | -6 | 0 | 0 | 0 |
-8.4 | -6 | 18.3 | 0 | 0 | 0 |
0 | 0 | 0 | 24.9 | 0 | 0 |
0 | 0 | 0 | 0 | 34.9 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Shear Modulus GV29 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy0.41 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbZn16 (mp-640041) | 0.0786 | 0.000 | 2 |
ZrZn16 (mp-1016109) | 0.0760 | 0.000 | 2 |
HfZn16 (mp-1016106) | 0.0690 | 0.000 | 2 |
Li11Ge6 (mp-29631) | 0.7127 | 0.012 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn |
Final Energy/Atom-1.7144 eV |
Corrected Energy-58.2892 eV
-58.2892 eV = -58.2892 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)