Final Magnetic Moment-0.026 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.406 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. |
Density3.60 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 194.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.001 | 235.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.002 | 194.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.002 | 235.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.003 | 194.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.003 | 194.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.003 | 194.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.004 | 194.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.005 | 284.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.006 | 194.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.006 | 194.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.008 | 270.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.008 | 135.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.008 | 340.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.009 | 284.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.009 | 94.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.010 | 194.6 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.010 | 145.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.010 | 340.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.011 | 329.7 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.011 | 194.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.012 | 145.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.012 | 194.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.013 | 194.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.013 | 194.6 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.013 | 329.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.014 | 270.8 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.014 | 235.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.015 | 340.5 |
LaF3 (mp-905) | <1 0 1> | <1 1 1> | 0.016 | 284.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.016 | 329.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.016 | 243.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 0.017 | 284.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.017 | 340.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.018 | 340.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.018 | 235.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.018 | 282.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.020 | 141.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.021 | 243.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.022 | 194.6 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.023 | 203.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.024 | 340.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.025 | 194.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.027 | 340.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.027 | 235.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.029 | 340.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.029 | 340.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.029 | 243.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.029 | 188.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.029 | 194.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
5 | -1 | 1 | 0 | 0 | 0 |
-1 | 5 | 1 | 0 | 0 | 0 |
1 | 1 | 60 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
225.9 | 30.5 | -3.8 | 0 | 0 | 0 |
30.5 | 225.9 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 16.6 | 0 | 0 | 0 |
0 | 0 | 0 | 1045.7 | 0 | 0 |
0 | 0 | 0 | 0 | 1045.7 | 0 |
0 | 0 | 0 | 0 | 0 | 390.9 |
Shear Modulus GV5 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy14.87 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiI3 (mp-23223) | 0.0615 | 0.005 | 2 |
ZrI3 (mp-23282) | 0.1817 | 0.002 | 2 |
RuBr3 (mp-23294) | 0.2158 | 0.000 | 2 |
RuBr3 (mp-22892) | 0.1562 | 0.002 | 2 |
ZrCl3 (mp-22871) | 0.2201 | 0.000 | 2 |
RbVBr3 (mp-568136) | 0.7454 | 0.000 | 3 |
TlCoCl3 (mp-567620) | 0.6989 | 0.007 | 3 |
CaNiO3 (mp-770252) | 0.7480 | 0.053 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Br Zr_sv |
Final Energy/Atom-4.7645 eV |
Corrected Energy-38.1160 eV
-38.1160 eV = -38.1160 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)