Final Magnetic Moment0.001 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-0.326 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. |
Density3.49 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
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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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 302.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 346.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 247.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 280.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 329.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 164.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 247.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 313.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 197.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 197.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 280.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 209.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 329.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 65.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 197.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 263.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 329.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 302.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 313.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 115.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 313.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 346.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 148.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 263.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 346.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 115.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 16.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 49.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 280.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 16.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 131.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 181.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 33.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 313.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
102 | 16 | 3 | -18 | 0 | 0 |
16 | 102 | 3 | 18 | 0 | 0 |
3 | 3 | 72 | 0 | 0 | 0 |
-18 | 18 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | -18 |
0 | 0 | 0 | 0 | -18 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -3.4 | -0.3 | 9.3 | 0 | 0 |
-3.4 | 11.9 | -0.3 | -9.3 | 0 | 0 |
-0.3 | -0.3 | 14 | 0 | 0 | 0 |
9.3 | -9.3 | 0 | 46.2 | 0 | 0 |
0 | 0 | 0 | 0 | 46.2 | 18.7 |
0 | 0 | 0 | 0 | 18.7 | 30.6 |
Shear Modulus GV37 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH33 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy1.70 |
Poisson's Ratio0.14 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li8Al3Si5 (mp-30134) | 0.2503 | 0.208 | 3 |
NaY2In (mp-635327) | 0.2578 | 0.496 | 3 |
MnIn2W (mp-632623) | 0.2487 | 0.704 | 3 |
ThInAg2 (mp-862932) | 0.2371 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.2472 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.2917 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.2917 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.2917 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.2917 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.2917 | 0.029 | 4 |
Li8Pb3 (mp-27587) | 0.2193 | 0.000 | 2 |
Li3Al2 (mp-16506) | 0.1178 | 0.000 | 2 |
Na3Hg (mp-29551) | 0.2260 | 0.031 | 2 |
CsN (mp-1059879) | 0.2136 | 1.534 | 2 |
Fe2Si (mp-22787) | 0.2193 | 0.003 | 2 |
Cs (mp-1) | 0.2782 | 0.039 | 1 |
Hg (mp-1017981) | 0.2572 | 0.001 | 1 |
S (mp-1063988) | 0.2836 | 1.137 | 1 |
Sb (mp-7761) | 0.2691 | 0.239 | 1 |
V (mp-146) | 0.2699 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ga_d |
Final Energy/Atom-2.6828 eV |
Corrected Energy-13.4138 eV
-13.4138 eV = -13.4138 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)