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 / Atom0.000 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. |
Density10.90 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.000 | 244.4 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.002 | 157.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.002 | 188.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.003 | 200.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.004 | 141.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.004 | 200.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.004 | 157.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.007 | 78.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.009 | 355.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.010 | 200.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.012 | 282.8 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.012 | 157.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.012 | 326.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.014 | 62.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.016 | 133.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.018 | 251.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.021 | 355.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.022 | 62.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.022 | 44.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.024 | 314.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.024 | 108.8 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.025 | 157.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.026 | 44.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.026 | 133.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.026 | 267.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.027 | 157.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.028 | 282.8 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.028 | 108.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.029 | 111.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.032 | 200.0 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.033 | 54.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.033 | 235.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.036 | 62.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.038 | 47.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.041 | 66.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.041 | 244.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.042 | 78.5 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.043 | 155.5 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.043 | 355.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.043 | 288.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.043 | 27.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.045 | 282.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.045 | 108.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.046 | 31.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.049 | 44.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.051 | 190.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.056 | 111.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.056 | 311.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.057 | 155.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.058 | 88.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
26 | 27 | 27 | 0 | 0 | 0 |
27 | 26 | 27 | 0 | 0 | 0 |
27 | 27 | 26 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-3204 | 1608.3 | 1608.3 | 0 | 0 | 0 |
1608.3 | -3204 | 1608.3 | 0 | 0 | 0 |
1608.3 | 1608.3 | -3204 | 0 | 0 | 0 |
0 | 0 | 0 | 108.4 | 0 | 0 |
0 | 0 | 0 | 0 | 108.4 | 0 |
0 | 0 | 0 | 0 | 0 | 108.4 |
Shear Modulus GV5 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR27 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH27 GPa |
Elastic Anisotropy-108.92 |
Poisson's Ratio0.45 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -2.360 | 31.488 | 1.474 | 9.040 | |||
pack_evans_james | -2.359 | 31.492 | 0.163 | 4.349 | |||
vinet | -2.360 | 31.451 | 1.517 | 6.733 | |||
tait | -2.360 | 31.461 | 0.165 | 6.542 | |||
birch_euler | -2.360 | 31.471 | 0.187 | 1.412 | |||
pourier_tarantola | -2.361 | 31.432 | 0.030 | 3.436 | |||
birch_lagrange | -2.365 | 31.458 | 0.112 | 6.880 | |||
murnaghan | -2.359 | 31.539 | 0.158 | 4.147 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCo2Sn (mp-21467) | 0.0000 | 0.000 | 3 |
Cd2AgAu (mp-31170) | 0.0000 | 0.000 | 3 |
MnNi2Ge (mp-22029) | 0.0000 | 0.018 | 3 |
TiAlCo2 (mp-5407) | 0.0000 | 0.000 | 3 |
MnAlNi2 (mp-4922) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Fe3Si (mp-2199) | 0.0000 | 0.000 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
Li3Au (mp-11247) | 0.0000 | 0.000 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.000 | 2 |
Cu3Sb (mp-2002) | 0.0000 | 0.180 | 2 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
W (mp-91) | 0.0000 | 0.000 | 1 |
Tm (mp-10661) | 0.0000 | 0.141 | 1 |
Ho (mp-7236) | 0.0000 | 0.145 | 1 |
Hf (mp-100) | 0.0000 | 0.176 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d |
Final Energy/Atom-2.3617 eV |
Corrected Energy-2.3617 eV
-2.3617 eV = -2.3617 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)