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-0.761 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.194 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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) | <0 0 1> | <1 0 0> | 267.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 327.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 297.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 356.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 173.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 267.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 238.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 327.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 356.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 154.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 216.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 257.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 148.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 303.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 238.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 208.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 154.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 260.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 297.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 210.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 206.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 29.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 206.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 238.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 148.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 51.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 119.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 216.9 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 216.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 89.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 257.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 303.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 208.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 315.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 263.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 267.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 208.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 208.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 43.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 216.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 216.9 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 51.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 148.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 0> | 257.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 32 | 36 | 0 | 0 | 0 |
32 | 113 | 36 | 0 | 0 | 0 |
36 | 36 | 119 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.2 | -2.1 | -2.4 | 0 | 0 | 0 |
-2.1 | 10.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 21.3 | 0 | 0 |
0 | 0 | 0 | 0 | 21.3 | 0 |
0 | 0 | 0 | 0 | 0 | 24.5 |
Shear Modulus GV43 GPa |
Bulk Modulus KV61 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH61 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaAgAs (mp-5615) | 0.0536 | 0.000 | 3 |
SmSiAg (mp-972524) | 0.1157 | 0.000 | 3 |
MnNiAs (mp-1079845) | 0.0856 | 0.000 | 3 |
HfPOs (mp-1080463) | 0.1169 | 0.000 | 3 |
TiPOs (mp-1095128) | 0.0824 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.1618 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4998 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.5461 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4996 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.3540 | 0.088 | 4 |
Fe2P (mp-778) | 0.0965 | 0.000 | 2 |
BaCl2 (mp-567680) | 0.2261 | 0.030 | 2 |
Co2P (mp-13446) | 0.2654 | 0.022 | 2 |
TiO2 (mp-1079207) | 0.2909 | 0.326 | 2 |
Co2As (mp-1079254) | 0.1857 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag P |
Final Energy/Atom-4.1779 eV |
Corrected Energy-37.6009 eV
-37.6009 eV = -37.6009 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)