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-0.148 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. |
Density15.74 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 0.021 | 231.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.021 | 202.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.026 | 191.0 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.030 | 331.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 0.034 | 33.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.034 | 95.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.035 | 95.5 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.035 | 33.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.035 | 95.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.036 | 165.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 0.039 | 165.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 0.047 | 33.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 0> | 0.058 | 265.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.061 | 231.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.062 | 33.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 0.068 | 132.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.068 | 286.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.070 | 95.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 0.072 | 66.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.073 | 298.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.074 | 191.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.077 | 364.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.078 | 298.1 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.078 | 364.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.079 | 231.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 0.093 | 298.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.096 | 286.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.096 | 231.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.101 | 231.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.103 | 132.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 0.106 | 165.6 |
Al (mp-134) | <1 1 0> | <1 1 1> | 0.111 | 140.1 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 0.114 | 265.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 0> | 0.120 | 132.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.125 | 97.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.127 | 286.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 0.132 | 198.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.135 | 95.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.142 | 231.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.143 | 140.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 0.144 | 165.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.147 | 191.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.150 | 191.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.150 | 136.1 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.157 | 66.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.159 | 286.5 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.174 | 102.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.182 | 265.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.194 | 136.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.194 | 364.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
146 | 113 | 106 | 0 | 0 | 0 |
113 | 167 | 111 | 0 | 0 | 0 |
106 | 111 | 153 | 0 | 0 | 0 |
0 | 0 | 0 | 40 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.4 | -7.2 | -6.9 | 0 | 0 | 0 |
-7.2 | 14.7 | -5.7 | 0 | 0 | 0 |
-6.9 | -5.7 | 15.5 | 0 | 0 | 0 |
0 | 0 | 0 | 25.2 | 0 | 0 |
0 | 0 | 0 | 0 | 38.6 | 0 |
0 | 0 | 0 | 0 | 0 | 24.8 |
Shear Modulus GV30 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR124 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy0.39 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg14ZrB (mp-1099082) | 0.6926 | 0.276 | 3 |
Mn5Ge2 (mp-632686) | 0.6711 | 0.115 | 2 |
ZnAu3 (mp-669566) | 0.1368 | 0.010 | 2 |
Mg2Si (mp-1074681) | 0.6491 | 0.186 | 2 |
Zn13Fe (mp-1722) | 0.6522 | 0.000 | 2 |
Ni5Sb2 (mp-2409) | 0.5437 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Au |
Final Energy/Atom-2.9181 eV |
Corrected Energy-46.6895 eV
-46.6895 eV = -46.6895 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)