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-0.063 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCd |
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 MauguinPmma [51] |
Hall-P 2a 2a |
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.007 | 259.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.009 | 133.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.010 | 133.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.011 | 155.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.015 | 239.4 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.016 | 259.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.020 | 155.7 |
NaCl (mp-22862) | <1 1 1> | <1 0 1> | 0.022 | 280.3 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.023 | 52.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.026 | 292.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.027 | 31.1 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.028 | 121.8 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.029 | 79.8 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 0.031 | 155.7 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.031 | 249.7 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 0.033 | 218.0 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.034 | 87.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 0.036 | 218.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.036 | 129.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.036 | 79.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.037 | 159.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.038 | 64.8 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.039 | 278.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 0.043 | 218.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.043 | 243.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.044 | 79.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.045 | 324.0 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 0.045 | 309.1 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.047 | 261.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 0.049 | 155.7 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.051 | 17.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 0.052 | 142.6 |
ZnO (mp-2133) | <1 0 1> | <0 1 1> | 0.055 | 118.9 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.055 | 218.0 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 0.058 | 261.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.059 | 324.0 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.061 | 191.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.061 | 218.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.062 | 222.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.063 | 162.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.063 | 127.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.064 | 212.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 0.064 | 190.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.066 | 155.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.071 | 127.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 0.071 | 226.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.072 | 259.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 0.072 | 139.2 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.072 | 212.8 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.072 | 178.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 28 | 36 | 0 | 0 | 0 |
28 | 78 | 27 | 0 | 0 | 0 |
36 | 27 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.5 | -5 | -10.9 | 0 | 0 | 0 |
-5 | 15.8 | -3.5 | 0 | 0 | 0 |
-10.9 | -3.5 | 21.8 | 0 | 0 | 0 |
0 | 0 | 0 | 50.4 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 53.2 |
Shear Modulus GV20 GPa |
Bulk Modulus KV43 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR43 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH43 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.5684 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4316 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5493 | 0.193 | 4 |
MgCd (mp-978274) | 0.1600 | 0.000 | 2 |
TiAu (mp-998985) | 0.0800 | 0.035 | 2 |
CdAu (mp-1404) | 0.1397 | 0.000 | 2 |
Mg2Ga (mp-1094634) | 0.1705 | 0.061 | 2 |
MgAl (mp-1094987) | 0.1653 | 0.055 | 2 |
Hg (mp-975272) | 0.3439 | 0.001 | 1 |
K (mp-972981) | 0.3689 | 0.008 | 1 |
Hg (mp-569360) | 0.3222 | 0.001 | 1 |
Eu (mp-1057315) | 0.3551 | 0.000 | 1 |
Pr (mp-1009594) | 0.3858 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cd |
Final Energy/Atom-1.3146 eV |
Corrected Energy-5.2584 eV
-5.2584 eV = -5.2584 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)