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 / Atom0.011 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density6.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa |
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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
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-11714) | <0 0 1> | <1 1 1> | 0.000 | 256.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.000 | 296.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 256.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.001 | 192.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.002 | 296.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.004 | 296.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.005 | 64.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.005 | 296.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.005 | 52.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.006 | 333.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.010 | 256.8 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.016 | 321.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.017 | 256.8 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.018 | 256.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.019 | 296.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.019 | 296.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.020 | 148.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.022 | 148.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.027 | 157.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.029 | 262.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.029 | 209.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.031 | 148.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.032 | 185.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.036 | 222.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.037 | 209.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.037 | 296.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.039 | 185.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.039 | 185.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.041 | 157.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.042 | 259.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.042 | 256.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.043 | 256.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.043 | 209.7 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.044 | 111.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.045 | 148.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.046 | 185.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.047 | 314.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.048 | 111.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.051 | 209.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.055 | 185.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.058 | 209.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.060 | 148.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.062 | 222.4 |
WSe2 (mp-1821) | <1 1 0> | <1 1 1> | 0.062 | 256.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.063 | 259.5 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.064 | 262.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.071 | 192.6 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.071 | 157.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.072 | 185.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.074 | 259.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
68 | 39 | 39 | 0 | 0 | 0 |
39 | 68 | 39 | 0 | 0 | 0 |
39 | 39 | 68 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.6 | -9.4 | -9.4 | 0 | 0 | 0 |
-9.4 | 25.6 | -9.4 | 0 | 0 | 0 |
-9.4 | -9.4 | 25.6 | 0 | 0 | 0 |
0 | 0 | 0 | 222.7 | 0 | 0 |
0 | 0 | 0 | 0 | 222.7 | 0 |
0 | 0 | 0 | 0 | 0 | 222.7 |
Shear Modulus GV8 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy1.80 |
Poisson's Ratio0.43 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeAgAs2 (mp-672195) | 0.5969 | 0.003 | 3 |
CeAgAs2 (mp-20384) | 0.5389 | 0.000 | 3 |
CeAgAs2 (mp-985705) | 0.5059 | 0.000 | 3 |
NdAgAs2 (mp-10816) | 0.7106 | 0.005 | 3 |
YAgSb2 (mp-1078739) | 0.7447 | 0.000 | 3 |
SmCuSeF (mp-22392) | 0.5239 | 0.391 | 4 |
TiCuGeAs (mp-1078472) | 0.5631 | 0.046 | 4 |
ZrCuSiAs (mp-9929) | 0.6111 | 0.000 | 4 |
TiCuSiAs (mp-1080455) | 0.4983 | 0.012 | 4 |
HfCuSiAs (mp-1079332) | 0.5709 | 0.000 | 4 |
Na (mp-1079952) | 0.6912 | 0.086 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d |
Final Energy/Atom-3.0168 eV |
Corrected Energy-18.1005 eV
-18.1005 eV = -18.1005 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)