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-0.443 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. |
Density8.97 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/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.002 | 223.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.003 | 193.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.004 | 104.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.005 | 59.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.007 | 282.5 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.018 | 250.6 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.019 | 223.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.031 | 223.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.032 | 259.0 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.035 | 104.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.035 | 297.4 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 1> | 0.043 | 111.4 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.045 | 217.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.047 | 193.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.053 | 223.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.057 | 59.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 1> | 0.058 | 217.0 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.058 | 163.1 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.059 | 222.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.064 | 297.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.067 | 297.4 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.068 | 297.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.069 | 74.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.086 | 223.1 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.090 | 329.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.105 | 148.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.109 | 303.8 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.114 | 104.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.116 | 312.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.119 | 164.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.120 | 297.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.122 | 163.1 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.124 | 326.2 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.132 | 303.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.136 | 70.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.137 | 163.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.144 | 117.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.148 | 94.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.149 | 306.3 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.164 | 259.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.166 | 193.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.168 | 188.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.169 | 94.2 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.173 | 303.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.174 | 217.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.174 | 163.1 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.180 | 259.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.184 | 133.8 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.188 | 285.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.193 | 334.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
139 | 102 | 74 | 0 | 0 | 0 |
102 | 139 | 74 | 0 | 0 | 0 |
74 | 74 | 160 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.5 | -10.7 | -2.7 | 0 | 0 | 0 |
-10.7 | 16.5 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 26 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 54.3 |
Shear Modulus GV32 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.4783 | 0.149 | 3 |
LiNi9S10 (mp-774863) | 0.6151 | 0.102 | 3 |
Cr2AsSe (mp-676270) | 0.5151 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.3097 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.1257 | 0.043 | 3 |
TePd (mp-564) | 0.0301 | 0.000 | 2 |
MnSb (mp-786) | 0.0139 | 0.388 | 2 |
BiRh (mp-1064554) | 0.0290 | 0.000 | 2 |
MnSn (mp-999507) | 0.0331 | 0.550 | 2 |
MnSb (mp-1064220) | 0.0135 | 0.388 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Pd |
Final Energy/Atom-5.0960 eV |
Corrected Energy-20.3840 eV
-20.3840 eV = -20.3840 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)