Final Magnetic Moment0.991 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-1.702 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.151 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 282.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 282.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 161.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 161.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 202.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 282.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 202.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 282.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 282.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 274.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 161.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 282.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 199.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 242.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 202.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 282.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 121.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 282.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 161.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 202.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 202.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 161.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 282.8 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 274.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 282.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 91.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 323.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 202.0 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 282.8 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 158.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 323.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 161.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 282.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 202.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 121.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 274.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 274.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 161.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 202.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 274.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 282.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 202.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 202.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 22 | 0 | -0 | 0 | 0 |
22 | 82 | 0 | 0 | 0 | 0 |
0 | 0 | 4 | 0 | 0 | 0 |
-0 | 0 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | -0 |
0 | 0 | 0 | 0 | -0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.2 | -3.5 | -1.2 | 4.6 | 0 | 0 |
-3.5 | 13.2 | -1.2 | -4.6 | 0 | 0 |
-1.2 | -1.2 | 265.6 | 0 | 0 | 0 |
4.6 | -4.6 | 0 | 2349.6 | 0 | 0 |
0 | 0 | 0 | 0 | 2349.6 | 9.1 |
0 | 0 | 0 | 0 | 9.1 | 33.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy81.60 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ta3SBr7 (mp-31015) | 0.2304 | 0.005 | 3 |
Nb3TeCl7 (mp-28938) | 0.2718 | 0.000 | 3 |
Nb3SBr7 (mp-29057) | 0.2132 | 0.000 | 3 |
Nb3TeI7 (mp-567713) | 0.3462 | 0.002 | 3 |
Nb3TeI7 (mp-29689) | 0.3532 | 0.000 | 3 |
Fe7C3 (mp-18257) | 0.7276 | 0.080 | 2 |
Nb3Br8 (mp-27771) | 0.2238 | 0.000 | 2 |
Tc7B3 (mp-978989) | 0.7359 | 0.000 | 2 |
SrAs3 (mp-1079945) | 0.7386 | 0.005 | 2 |
Nb3I8 (mp-27772) | 0.4100 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Cl |
Final Energy/Atom-5.3688 eV |
Corrected Energy-118.1144 eV
-118.1144 eV = -118.1144 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)