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-0.650 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. |
Density7.51 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 MauguinCmmm [65] |
Hall-C 2 2 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 125.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 209.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 125.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 224.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 224.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 166.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 106.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 312.5 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 209.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 224.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 83.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 228.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 232.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 291.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 104.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 104.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 291.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 291.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 83.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 104.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 229.2 |
BN (mp-984) | <1 0 0> | <1 1 1> | 213.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 333.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 270.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 166.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 354.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 104.2 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 270.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 208.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 312.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 209.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 104.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 270.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 125.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 187.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 220.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 354.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 208.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 232.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 333.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 312.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 333.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 270.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 291.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 208.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 187.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 224.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
89 | 39 | 43 | 0 | 0 | 0 |
39 | 67 | 34 | 0 | 0 | 0 |
43 | 34 | 95 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 46 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.9 | -7.3 | -5 | 0 | 0 | 0 |
-7.3 | 21.6 | -4.5 | 0 | 0 | 0 |
-5 | -4.5 | 14.4 | 0 | 0 | 0 |
0 | 0 | 0 | 34.5 | 0 | 0 |
0 | 0 | 0 | 0 | 21.8 | 0 |
0 | 0 | 0 | 0 | 0 | 33.4 |
Shear Modulus GV30 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaMg6Si (mp-1099335) | 0.6982 | 0.254 | 3 |
Hf2CuGe4 (mp-17801) | 0.6034 | 0.040 | 3 |
Zr2CuGe4 (mp-18279) | 0.6396 | 0.026 | 3 |
PrSn2 (mp-1025069) | 0.2625 | 0.000 | 2 |
UGe2 (mp-1237) | 0.2580 | 0.031 | 2 |
UGe2 (mp-1077474) | 0.2099 | 0.031 | 2 |
GdSn2 (mp-1077476) | 0.4961 | 0.000 | 2 |
ThSn2 (mp-30872) | 0.5025 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Sn_d |
Final Energy/Atom-4.9005 eV |
Corrected Energy-29.4031 eV
-29.4031 eV = -29.4031 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)