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-0.542 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. |
Density7.40 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.005 | 173.9 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.011 | 203.4 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.020 | 58.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.022 | 40.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 0.023 | 107.4 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.024 | 254.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.030 | 107.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.032 | 234.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.033 | 343.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.034 | 85.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.040 | 204.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.041 | 107.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.043 | 137.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.044 | 81.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.044 | 195.7 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.047 | 204.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.052 | 122.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.063 | 313.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.068 | 176.1 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.069 | 150.4 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.070 | 199.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.071 | 58.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.074 | 199.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.080 | 137.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.085 | 254.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.086 | 279.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.096 | 69.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.096 | 313.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.096 | 173.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.101 | 254.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.104 | 176.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.111 | 156.5 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.113 | 78.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.119 | 215.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.123 | 85.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.126 | 107.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.128 | 97.8 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.131 | 193.3 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.136 | 150.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.137 | 97.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.140 | 215.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.142 | 159.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.143 | 317.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.146 | 97.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.147 | 97.8 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.147 | 204.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.162 | 279.3 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 0.166 | 193.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.175 | 122.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 0.180 | 215.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 100 | 124 | 0 | 0 | 0 |
100 | 231 | 138 | 0 | 0 | 0 |
124 | 138 | 167 | 0 | 0 | 0 |
0 | 0 | 0 | 76 | 0 | 0 |
0 | 0 | 0 | 0 | 75 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | 0.2 | -5.7 | 0 | 0 | 0 |
0.2 | 8.6 | -7.3 | 0 | 0 | 0 |
-5.7 | -7.3 | 16.2 | 0 | 0 | 0 |
0 | 0 | 0 | 13.2 | 0 | 0 |
0 | 0 | 0 | 0 | 13.4 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV65 GPa |
Bulk Modulus KV150 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR148 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH149 GPa |
Elastic Anisotropy1.42 |
Poisson's Ratio0.33 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Pd |
Final Energy/Atom-5.8415 eV |
Corrected Energy-46.7319 eV
-46.7319 eV = -46.7319 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)