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-0.334 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.017 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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 243.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 165.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 193.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 154.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 165.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 206.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 139.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 193.7 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 289.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 193.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 139.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 289.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 243.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 348.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 179.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 226.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 269.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 193.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 139.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 116.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 124.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 330.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 139.6 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 283.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 279.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 271.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 154.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 162.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 116.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 193.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 271.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 124.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 232.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 193.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 239.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 243.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 283.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 289.3 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 283.2 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 239.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 330.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 309.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 232.4 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 283.2 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 206.7 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 124.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 348.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 16 | 14 | 0 | 0 | 0 |
16 | 59 | 16 | 0 | 0 | 0 |
14 | 16 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.7 | -4.6 | -3.1 | 0 | 0 | 0 |
-4.6 | 19.3 | -3.7 | 0 | 0 | 0 |
-3.1 | -3.7 | 16.2 | 0 | 0 | 0 |
0 | 0 | 0 | 48.5 | 0 | 0 |
0 | 0 | 0 | 0 | 163.7 | 0 |
0 | 0 | 0 | 0 | 0 | 60.4 |
Shear Modulus GV18 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy1.41 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCdAs (mp-7378) | 0.1369 | 0.000 | 3 |
KNaTe (mp-8755) | 0.2378 | 0.000 | 3 |
NaLiSe (mp-28603) | 0.2152 | 0.000 | 3 |
KNaS (mp-28383) | 0.1580 | 0.000 | 3 |
KNaSe (mp-28595) | 0.1772 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.4486 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.5100 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.4870 | 0.005 | 4 |
K2LiInAs2 (mp-505431) | 0.5359 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.5188 | 0.000 | 4 |
MgH2 (mp-23712) | 0.4440 | 0.082 | 2 |
CaH2 (mp-23713) | 0.4429 | 0.000 | 2 |
SrH2 (mp-23714) | 0.4493 | 0.000 | 2 |
Yb2Ge (mp-1694) | 0.4361 | 0.000 | 2 |
Eu2Ge (mp-1095642) | 0.3885 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd Sb |
Final Energy/Atom-2.4496 eV |
Corrected Energy-30.1630 eV
Uncorrected energy = -29.3950 eV
Composition-based energy adjustment (-0.192 eV/atom x 4.0 atoms) = -0.7680 eV
Corrected energy = -30.1630 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)