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-0.815 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. |
Density6.34 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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 0.003 | 263.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.004 | 283.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 0.004 | 301.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.008 | 188.3 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.009 | 254.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 0.010 | 263.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.010 | 254.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.011 | 188.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 0.015 | 254.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.019 | 236.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.022 | 150.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.030 | 341.8 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.031 | 141.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.033 | 254.3 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.034 | 263.7 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.041 | 263.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.044 | 300.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.051 | 240.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.051 | 50.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.054 | 120.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.055 | 68.4 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 0.060 | 113.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.062 | 212.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.063 | 239.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.065 | 273.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.065 | 180.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.066 | 263.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.067 | 141.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.068 | 212.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.069 | 307.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.072 | 212.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.072 | 102.5 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 0.076 | 75.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.076 | 170.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.077 | 170.9 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 0.079 | 263.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.079 | 254.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.080 | 75.3 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.086 | 75.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.094 | 341.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.096 | 239.2 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.097 | 157.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.100 | 141.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.102 | 75.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.104 | 180.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.107 | 254.3 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 0.107 | 254.3 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 0.108 | 75.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 0> | 0.109 | 263.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.109 | 170.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 49 | 33 | 0 | 0 | 0 |
49 | 107 | 64 | 0 | 0 | 0 |
33 | 64 | 114 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.8 | -6 | -0.6 | 0 | 0 | 0 |
-6 | 16.6 | -7.7 | 0 | 0 | 0 |
-0.6 | -7.7 | 13.3 | 0 | 0 | 0 |
0 | 0 | 0 | 28.5 | 0 | 0 |
0 | 0 | 0 | 0 | 46.4 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Shear Modulus GV26 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrInAu (mp-22529) | 0.2316 | 0.000 | 3 |
YbGaPt (mp-864912) | 0.2640 | 0.000 | 3 |
YbZnPd (mp-13025) | 0.1480 | 0.000 | 3 |
EuSnPd (mp-22031) | 0.2545 | 0.000 | 3 |
LaGaPt (mp-1095587) | 0.2602 | 0.000 | 3 |
KNa4SnSb3 (mp-6758) | 0.7143 | 0.005 | 4 |
YbH2 (mp-864603) | 0.6022 | 0.000 | 2 |
SrH2 (mp-23714) | 0.6201 | 0.000 | 2 |
Mg3Si4 (mp-1074955) | 0.6307 | 0.189 | 2 |
Yb2Ge (mp-1694) | 0.6206 | 0.000 | 2 |
BaH2 (mp-23715) | 0.5861 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sn_d Pd |
Final Energy/Atom-4.5378 eV |
Corrected Energy-54.4540 eV
Uncorrected energy = -54.4540 eV
Corrected energy = -54.4540 eV
|
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)