Final Magnetic Moment0.002 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-1.956 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.042 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 |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.000 | 224.2 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.001 | 224.2 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.001 | 211.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.002 | 195.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.007 | 170.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.007 | 35.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.007 | 35.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.009 | 268.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.012 | 211.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.012 | 243.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.012 | 219.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.016 | 47.2 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.016 | 243.9 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.018 | 216.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.019 | 271.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.020 | 126.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.020 | 153.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.022 | 177.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.023 | 253.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.024 | 268.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.025 | 268.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.025 | 169.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.026 | 170.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.027 | 84.5 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.027 | 243.9 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.027 | 131.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.027 | 141.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.030 | 219.6 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.031 | 106.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.033 | 317.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.034 | 35.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.034 | 188.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.035 | 317.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.035 | 122.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.038 | 122.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.039 | 216.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.041 | 243.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.044 | 153.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.045 | 169.1 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.052 | 131.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.055 | 169.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.055 | 292.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.056 | 153.4 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.059 | 268.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.059 | 317.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.065 | 268.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.066 | 295.8 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.077 | 325.2 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.078 | 169.1 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.080 | 169.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
112 | 22 | 1 | -0 | 0 | 0 |
22 | 112 | 1 | 0 | 0 | 0 |
1 | 1 | 5 | 0 | 0 | 0 |
-0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | -0 |
0 | 0 | 0 | 0 | -0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.3 | -1.8 | -0.9 | 2 | 0 | 0 |
-1.8 | 9.3 | -0.9 | -2 | 0 | 0 |
-0.9 | -0.9 | 199 | 0 | 0 | 0 |
2 | -2 | 0 | 1180.6 | 0 | 0 |
0 | 0 | 0 | 0 | 1180.6 | 4 |
0 | 0 | 0 | 0 | 4 | 22.1 |
Shear Modulus GV23 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH18 GPa |
Elastic Anisotropy62.45 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.22 | 0.00 | 0.00 |
0.00 | 10.22 | 0.00 |
0.00 | 0.00 | 3.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
51.83 | 0.00 | 0.00 |
0.00 | 51.83 | 0.00 |
0.00 | 0.00 | 4.04 |
Polycrystalline dielectric constant
εpoly∞
8.05
|
Polycrystalline dielectric constant
εpoly
35.90
|
Refractive Index n2.84 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1884 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2293 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.1951 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.1746 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1298 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6677 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6649 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.6861 | 0.077 | 4 |
Ta2CrNO5 (mp-849504) | 0.7011 | 0.065 | 4 |
NaLa6OsI12 (mp-569905) | 0.5499 | 0.000 | 4 |
MgI2 (mp-23205) | 0.0656 | 0.000 | 2 |
CaI2 (mp-30031) | 0.0489 | 0.000 | 2 |
MgBr2 (mp-30034) | 0.0614 | 0.000 | 2 |
HfS2 (mp-985829) | 0.0281 | 0.000 | 2 |
MnI2 (mp-28013) | 0.0656 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv S |
Final Energy/Atom-7.1205 eV |
Corrected Energy-22.6883 eV
-22.6883 eV = -21.3614 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)