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-2.023 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. |
Density4.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.927 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/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.000 | 228.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.000 | 228.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.000 | 57.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.001 | 57.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.001 | 228.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.008 | 57.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.011 | 228.8 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.013 | 317.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 0.013 | 127.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.013 | 271.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.014 | 228.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.014 | 330.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.016 | 171.6 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 0> | 0.017 | 127.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.024 | 256.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.026 | 146.7 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.037 | 127.0 |
MgO (mp-1265) | <1 1 0> | <1 1 1> | 0.037 | 256.4 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.039 | 271.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.039 | 183.4 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.041 | 271.8 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.053 | 256.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.059 | 183.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.060 | 286.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.061 | 330.0 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.064 | 228.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.065 | 228.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.072 | 317.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.072 | 256.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.073 | 67.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.076 | 293.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.079 | 254.1 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.081 | 271.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.087 | 57.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.095 | 183.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.098 | 256.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.098 | 293.4 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.101 | 271.8 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 0> | 0.102 | 127.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.104 | 228.8 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.105 | 256.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.105 | 146.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.107 | 254.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.107 | 271.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.108 | 228.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.108 | 220.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.110 | 256.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.113 | 228.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.127 | 183.4 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.128 | 271.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
35 | 12 | 25 | 0 | 0 | 0 |
12 | 35 | 25 | 0 | 0 | 0 |
25 | 25 | 52 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
44.3 | 0.1 | -21.7 | 0 | 0 | 0 |
0.1 | 44.3 | -21.7 | 0 | 0 | 0 |
-21.7 | -21.7 | 40.5 | 0 | 0 | 0 |
0 | 0 | 0 | 49.6 | 0 | 0 |
0 | 0 | 0 | 0 | 49.6 | 0 |
0 | 0 | 0 | 0 | 0 | 88.4 |
Shear Modulus GV14 GPa |
Bulk Modulus KV28 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR24 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy1.12 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.26 | -0.00 | 0.00 |
-0.00 | 4.26 | 0.00 |
0.00 | 0.00 | 4.72 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.64 | -0.00 | -0.00 |
-0.00 | 9.64 | 0.00 |
-0.00 | 0.00 | 12.81 |
Polycrystalline dielectric constant
εpoly∞
4.41
|
Polycrystalline dielectric constant
εpoly
10.69
|
Refractive Index n2.10 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgNi2P (mp-17942) | 0.7329 | 0.000 | 3 |
ErSiPd2 (mp-3352) | 0.7408 | 0.000 | 3 |
ScSiPt2 (mp-13572) | 0.6829 | 0.000 | 3 |
ErGePd2 (mp-20819) | 0.7190 | 0.000 | 3 |
NpBr3 (mp-23166) | 0.0213 | 0.009 | 2 |
PrBr3 (mp-23221) | 0.0587 | 0.000 | 2 |
UBr3 (mp-23255) | 0.0823 | 0.000 | 2 |
EuCl3 (mp-569895) | 0.0655 | 0.000 | 2 |
CeCl3 (mp-582011) | 0.0827 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Br |
Final Energy/Atom-4.4843 eV |
Corrected Energy-35.8740 eV
-35.8740 eV = -35.8740 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)