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-0.694 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. |
Density6.72 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] |
---|---|---|---|---|
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.001 | 229.0 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 0.002 | 244.0 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.002 | 171.8 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.004 | 171.8 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 0.010 | 269.6 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.013 | 150.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.020 | 229.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.021 | 71.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.024 | 171.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.027 | 284.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.027 | 355.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.028 | 331.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.030 | 100.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.031 | 71.1 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 0.033 | 71.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.040 | 132.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.046 | 249.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.053 | 213.4 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | 0.056 | 269.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.058 | 234.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.059 | 57.3 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.064 | 200.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 0.064 | 284.5 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.065 | 67.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.072 | 67.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.074 | 269.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.076 | 71.1 |
C (mp-66) | <1 1 1> | <0 1 0> | 0.076 | 284.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.078 | 269.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.083 | 269.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.087 | 249.0 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.097 | 195.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 0.101 | 249.0 |
Au (mp-81) | <1 1 1> | <0 1 0> | 0.103 | 213.4 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.114 | 106.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.114 | 171.8 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.117 | 249.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.121 | 171.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.132 | 229.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.142 | 284.5 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.144 | 213.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.144 | 229.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 1> | 0.148 | 341.7 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.155 | 171.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.156 | 265.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 0.159 | 198.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.159 | 269.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 1> | 0.160 | 146.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.161 | 234.0 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.164 | 249.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | 52 | 33 | 0 | 0 | 0 |
52 | 90 | 58 | 0 | 0 | 0 |
33 | 58 | 119 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.8 | -7.4 | 0 | 0 | 0 | 0 |
-7.4 | 20.5 | -8 | 0 | 0 | 0 |
0 | -8 | 12.3 | 0 | 0 | 0 |
0 | 0 | 0 | 21.1 | 0 | 0 |
0 | 0 | 0 | 0 | 40.6 | 0 |
0 | 0 | 0 | 0 | 0 | 43.7 |
Shear Modulus GV31 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.71 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DySiIr (mp-20281) | 0.2300 | 0.000 | 3 |
HoSiIr (mp-22222) | 0.2326 | 0.000 | 3 |
HoSiRh (mp-20675) | 0.2391 | 0.000 | 3 |
ErSiRh (mp-22114) | 0.2335 | 0.000 | 3 |
YSiRh (mp-19728) | 0.2348 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.6729 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.6614 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.6433 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5943 | 0.005 | 4 |
K2LiInAs2 (mp-505431) | 0.6559 | 0.000 | 4 |
Sr2Sn (mp-978) | 0.5847 | 0.000 | 2 |
Yb2Ge (mp-1694) | 0.5522 | 0.000 | 2 |
Ca2Sn (mp-22735) | 0.5800 | 0.000 | 2 |
Ba2Pb (mp-21246) | 0.5442 | 0.000 | 2 |
Eu2Ge (mp-1095642) | 0.5259 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Al Au |
Final Energy/Atom-3.7022 eV |
Corrected Energy-44.4266 eV
-44.4266 eV = -44.4266 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)