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-0.448 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. |
Density6.13 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 MauguinCmcm [63] |
Hall-C 2c 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> | 223.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 223.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 278.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 254.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 319.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 255.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 223.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 278.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 223.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 191.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 169.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 167.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.9 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 223.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 223.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 334.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 223.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 319.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 278.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 169.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 111.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 255.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 223.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 255.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 84.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 167.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 223.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 255.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 223.1 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 223.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 63.9 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 223.1 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 191.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 223.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 223.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 223.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 254.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 223.1 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 254.5 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 223.1 |
C (mp-66) | <1 1 0> | <0 1 1> | 254.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 334.7 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 167.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 191.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 1> | 254.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 223.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 223.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 223.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 334.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
60 | 2 | 19 | 0 | 0 | 0 |
2 | 5 | -0 | 0 | 0 | 0 |
19 | -0 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.3 | -6.9 | -4.7 | 0 | 0 | 0 |
-6.9 | 196 | 2.8 | 0 | 0 | 0 |
-4.7 | 2.8 | 14.9 | 0 | 0 | 0 |
0 | 0 | 0 | 875.7 | 0 | 0 |
0 | 0 | 0 | 0 | 33.3 | 0 |
0 | 0 | 0 | 0 | 0 | -46220.2 |
Shear Modulus GV14 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH12 GPa |
Elastic Anisotropy-636.38 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSr2I6 (mp-754667) | 0.6193 | 0.030 | 3 |
BaCaI4 (mp-766348) | 0.7195 | 0.061 | 3 |
ZrNbO4 (mp-756426) | 0.7164 | 0.102 | 3 |
HfGeTe4 (mp-567817) | 0.7043 | 0.000 | 3 |
Mn2FeGe5 (mp-1094148) | 0.7308 | 0.000 | 3 |
ZrTe5 (mp-605) | 0.0393 | 0.000 | 2 |
Bi2Pt (mp-1078313) | 0.7385 | 0.026 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Te |
Final Energy/Atom-4.7266 eV |
Corrected Energy-56.7188 eV
-56.7188 eV = -56.7188 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)