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-0.117 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. |
Density12.35 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.009 | 259.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.022 | 82.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.032 | 145.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.035 | 259.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 0.036 | 223.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.040 | 165.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.042 | 329.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.042 | 290.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.044 | 207.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.051 | 51.8 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.055 | 271.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.060 | 269.6 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.068 | 51.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.069 | 134.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.074 | 269.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.075 | 259.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.091 | 165.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.091 | 134.8 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.095 | 335.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 0.096 | 281.2 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 0.097 | 300.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.097 | 238.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.109 | 228.1 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.109 | 93.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.113 | 194.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.128 | 223.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.132 | 290.3 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.134 | 217.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.149 | 217.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.150 | 279.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.151 | 41.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.156 | 228.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.157 | 217.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.157 | 51.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.163 | 72.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.165 | 134.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.188 | 155.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.218 | 321.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.220 | 82.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.223 | 248.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.224 | 217.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.225 | 134.8 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.233 | 186.6 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.234 | 281.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.241 | 38.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.242 | 259.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.247 | 300.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.259 | 300.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.261 | 155.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.264 | 321.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
183 | 64 | 91 | 0 | 0 | 0 |
64 | 183 | 91 | 0 | 0 | 0 |
91 | 91 | 148 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -0.5 | -4.5 | 0 | 0 | 0 |
-0.5 | 7.9 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 12.3 | 0 | 0 | 0 |
0 | 0 | 0 | 13.9 | 0 | 0 |
0 | 0 | 0 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV56 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuPt2 (mp-644280) | 0.0975 | 0.000 | 3 |
MnSbRh2 (mp-571163) | 0.0301 | 0.046 | 3 |
CoSnRh2 (mp-1018085) | 0.0426 | 0.060 | 3 |
CrSnRh2 (mp-1018066) | 0.1007 | 0.000 | 3 |
AlCuPt2 (mp-12550) | 0.0359 | 0.000 | 3 |
CrFeCoNi (mp-1012640) | 0.7350 | 0.065 | 4 |
Yb3Tc (mp-979938) | 0.0511 | 0.411 | 2 |
PmF3 (mp-862901) | 0.0426 | 0.000 | 2 |
Li3Ag (mp-976408) | 0.0463 | 0.000 | 2 |
HgPd (mp-2685) | 0.0360 | 0.000 | 2 |
Ge3Rh (mp-973883) | 0.0306 | 0.365 | 2 |
Hg (mp-975272) | 0.6166 | 0.001 | 1 |
K (mp-972981) | 0.6025 | 0.008 | 1 |
Hg (mp-569360) | 0.5455 | 0.001 | 1 |
W (mp-1065340) | 0.6401 | 0.491 | 1 |
Eu (mp-1057315) | 0.6091 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Ag |
Final Energy/Atom-7.6990 eV |
Corrected Energy-23.0971 eV
-23.0971 eV = -23.0971 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)