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-2.094 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. |
Density4.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.416 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 191.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 306.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 191.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 345.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 243.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 286.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 306.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 243.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 268.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 71.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 286.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 162.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 286.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 153.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 108.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 162.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 191.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 191.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.4 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 230.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 345.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 243.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 243.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 191.8 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 191.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 268.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 202.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 286.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 306.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 268.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 306.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 306.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 268.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 108.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 345.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 306.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 230.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 345.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 243.8 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 243.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
31 | 25 | 28 | 0 | 0 | 0 |
25 | 31 | 28 | 0 | 0 | 0 |
28 | 28 | 63 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
97.4 | -65.9 | -13.8 | -0.0 | 0.0 | 0.0 |
-65.9 | 97.4 | -13.8 | 0.0 | -0.0 | -0.0 |
-13.8 | -13.8 | 27.9 | 0.0 | 0.0 | 0.0 |
-0.0 | 0.0 | 0.0 | 98.4 | 0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 98.4 | 0.0 |
0.0 | -0.0 | 0.0 | 0.0 | 0.0 | 102.3 |
Shear Modulus GV9 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR28 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy1.63 |
Poisson's Ratio0.38 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Au F |
Final Energy/Atom-3.7720 eV |
Corrected Energy-48.9596 eV
Uncorrected energy = -45.2636 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -48.9596 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)