Final Magnetic Moment0.007 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-2.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrCl3 |
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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | -1.091 | 135.6 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | -0.984 | 237.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | -0.886 | 169.5 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | -0.592 | 135.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | -0.558 | 305.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | -0.541 | 169.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | -0.451 | 305.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | -0.410 | 237.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | -0.371 | 305.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | -0.353 | 169.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | -0.188 | 169.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | -0.185 | 169.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | -0.180 | 169.5 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | -0.175 | 305.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | -0.159 | 268.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | -0.154 | 271.3 |
Ge (mp-32) | <1 0 0> | <1 0 1> | -0.150 | 268.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | -0.133 | 268.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | -0.119 | 268.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | -0.093 | 271.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | -0.063 | 169.5 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | -0.062 | 169.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | -0.060 | 203.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | -0.058 | 271.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | -0.053 | 305.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 1> | -0.036 | 239.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | -0.036 | 169.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 1> | -0.035 | 159.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | -0.035 | 159.5 |
C (mp-48) | <0 0 1> | <1 0 1> | -0.024 | 268.7 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | -0.021 | 169.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 1> | -0.020 | 159.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | -0.012 | 169.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | -0.012 | 216.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | -0.011 | 169.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | -0.010 | 322.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | -0.009 | 271.3 |
Au (mp-81) | <1 1 0> | <1 0 1> | -0.009 | 322.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | -0.009 | 319.0 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | -0.005 | 135.6 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | -0.003 | 271.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | -0.003 | 333.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | -0.001 | 268.7 |
Ag (mp-124) | <1 1 0> | <1 0 1> | -0.000 | 214.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 33.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.000 | 216.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.000 | 125.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.001 | 125.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.001 | 166.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.001 | 125.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 51 | -0 | 0 | 4 | 0 |
51 | 8 | -0 | 0 | -4 | 0 |
-0 | -0 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | -0 | 0 | -4 |
4 | -4 | 0 | 0 | -0 | 0 |
0 | 0 | 0 | -4 | 0 | -21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | 0.8 | 0.6 | 0 | 212.2 | 0 |
0.8 | 15.9 | 0.6 | 0 | -212.2 | 0 |
0.6 | 0.6 | 396.7 | 0 | 0 | 0 |
0 | 0 | 0 | 2338.6 | 0 | -424.3 |
212.2 | -212.2 | 0 | 0 | 2338.6 | 0 |
0 | 0 | 0 | -424.3 | 0 | 30.2 |
Shear Modulus GV-6 GPa |
Bulk Modulus KV14 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH-3 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy-34.37 |
Poisson's Ratio0.70 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr5(IrO3)6 (mp-766034) | 0.7426 | 0.044 | 3 |
ZrFeCl6 (mp-28208) | 0.5384 | 0.168 | 3 |
HfFeCl6 (mp-28220) | 0.6267 | 0.167 | 3 |
BaUI6 (mp-574430) | 0.5689 | 0.000 | 3 |
ZrCl3 (mp-685155) | 0.0952 | 0.071 | 2 |
TiCl3 (mp-23275) | 0.3667 | 0.028 | 2 |
TiCl3 (mp-567330) | 0.3744 | 0.028 | 2 |
TiCl3 (mp-568230) | 0.3617 | 0.058 | 2 |
TiBr3 (mp-571065) | 0.3257 | 0.045 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cl |
Final Energy/Atom-5.1798 eV |
Corrected Energy-41.4385 eV
-41.4385 eV = -41.4385 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)