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-0.114 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. |
Density7.49 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.000 | 249.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.001 | 141.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.001 | 86.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.001 | 86.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.005 | 70.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.005 | 86.4 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.005 | 259.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.006 | 249.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.008 | 282.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.011 | 282.2 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.017 | 249.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.017 | 141.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.020 | 199.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.024 | 249.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.027 | 249.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.032 | 349.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.034 | 259.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.036 | 282.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.038 | 349.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.038 | 141.1 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.039 | 259.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.045 | 349.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.046 | 249.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.060 | 86.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.060 | 199.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.080 | 211.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.082 | 349.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.082 | 349.1 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.083 | 249.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.087 | 249.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.089 | 149.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.091 | 49.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.094 | 70.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.095 | 86.4 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.109 | 282.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.119 | 211.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.122 | 349.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.134 | 249.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.138 | 349.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.140 | 249.4 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.161 | 211.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.190 | 282.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.194 | 70.5 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.195 | 249.4 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.196 | 86.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.219 | 249.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.230 | 282.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.234 | 282.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.244 | 149.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.249 | 349.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
163 | 69 | 69 | 0 | 0 | 0 |
69 | 163 | 69 | 0 | 0 | 0 |
69 | 69 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 8.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 16.4 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV55 GPa |
Bulk Modulus KV100 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR100 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH100 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCu4Sn (mp-1072398) | 0.0005 | 0.058 | 3 |
DyNi4Au (mp-1077279) | 0.0010 | 0.000 | 3 |
SmInPt4 (mp-1077380) | 0.0010 | 0.000 | 3 |
YbCu4Ag (mp-1077741) | 0.0005 | 0.000 | 3 |
UInNi4 (mp-672702) | 0.0005 | 0.014 | 3 |
Be5Co (mp-1071690) | 0.0028 | 0.000 | 2 |
ZrCu5 (mp-30603) | 0.0010 | 0.010 | 2 |
Be5Pt (mp-1072399) | 0.0020 | 0.000 | 2 |
PaPt5 (mp-1077534) | 0.0028 | 0.000 | 2 |
PuPt5 (mp-1080388) | 0.0028 | 0.000 | 2 |
Co (mp-1072089) | 0.0143 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Cu_pv Sn_d |
Final Energy/Atom-3.7783 eV |
Corrected Energy-22.6698 eV
Uncorrected energy = -22.6698 eV
Corrected energy = -22.6698 eV
|
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)