Final Magnetic Moment3.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.216 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. |
Density7.62 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.006 | 100.5 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.018 | 156.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 0.019 | 195.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.020 | 157.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.021 | 195.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.024 | 134.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 0.024 | 195.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.028 | 156.1 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.035 | 225.4 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.035 | 39.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.041 | 33.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.041 | 157.8 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.042 | 157.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.043 | 282.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.048 | 201.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.050 | 247.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.053 | 100.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.054 | 33.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.061 | 33.5 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.070 | 45.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.072 | 247.9 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.072 | 234.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.078 | 157.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 0.078 | 161.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 0.079 | 205.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.083 | 157.8 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.083 | 117.1 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 0.085 | 161.5 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.085 | 180.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.086 | 180.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | 0.088 | 205.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.090 | 33.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.091 | 135.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.102 | 301.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.105 | 201.9 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.110 | 80.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.115 | 201.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.117 | 180.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.120 | 45.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.123 | 154.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.124 | 301.5 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.125 | 273.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.127 | 195.2 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.131 | 234.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.138 | 195.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.140 | 134.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.149 | 205.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.162 | 195.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.164 | 167.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.165 | 205.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
203 | 84 | 97 | 0 | 0 | 0 |
84 | 203 | 97 | 0 | 0 | 0 |
97 | 97 | 198 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -1.6 | -2.6 | 0 | 0 | 0 |
-1.6 | 6.8 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 7.6 | 0 | 0 | 0 |
0 | 0 | 0 | 14.5 | 0 | 0 |
0 | 0 | 0 | 0 | 14.5 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV61 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnNiP (mp-975423) | 0.1472 | 0.007 | 3 |
CaAgP (mp-12277) | 0.1694 | 0.000 | 3 |
CrAsRh (mp-15683) | 0.1096 | 0.072 | 3 |
YbSnIr (mp-1079709) | 0.1680 | 0.000 | 3 |
FeNiP (mp-1080653) | 0.1339 | 0.015 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.3221 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.5520 | 0.006 | 4 |
LiYb2InGe2 (mp-977355) | 0.5704 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.5696 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.3697 | 0.088 | 4 |
Fe2P (mp-778) | 0.1168 | 0.001 | 2 |
BaCl2 (mp-567680) | 0.1173 | 0.030 | 2 |
Co2P (mp-13446) | 0.1945 | 0.022 | 2 |
Ni2P (mp-21167) | 0.1781 | 0.000 | 2 |
Co2As (mp-1079254) | 0.1128 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Ni_pv As |
Final Energy/Atom-6.9136 eV |
Corrected Energy-62.2227 eV
-62.2227 eV = -62.2227 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)