Final Magnetic Moment0.025 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-0.047 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. |
Density6.97 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
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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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 79.0 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.002 | 158.0 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.016 | 227.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.017 | 316.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.030 | 316.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.030 | 201.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.032 | 142.3 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 1> | 0.036 | 252.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.047 | 158.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.048 | 142.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.049 | 142.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.053 | 241.5 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.057 | 85.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.058 | 284.6 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.060 | 85.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 0.061 | 252.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.065 | 316.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.065 | 199.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.070 | 201.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.075 | 341.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.085 | 341.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.086 | 158.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.087 | 85.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.087 | 322.0 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.091 | 252.0 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.098 | 284.6 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.101 | 85.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.103 | 79.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.106 | 85.4 |
LaF3 (mp-905) | <1 1 0> | <1 1 0> | 0.107 | 281.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.110 | 252.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.115 | 158.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.115 | 313.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 0.118 | 281.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.120 | 252.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.128 | 313.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.129 | 313.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.134 | 316.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.135 | 316.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.138 | 341.6 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 0.147 | 201.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.149 | 227.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.152 | 256.2 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 0.155 | 201.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.161 | 227.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.162 | 313.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.165 | 237.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.165 | 281.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.166 | 85.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.170 | 322.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 109 | 109 | 0 | 0 | 0 |
109 | 170 | 90 | 0 | 0 | 0 |
109 | 90 | 170 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 85 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.2 | -5.2 | -5.2 | 0 | 0 | 0 |
-5.2 | 10.3 | -2.1 | 0 | 0 | 0 |
-5.2 | -2.1 | 10.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.2 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.7 |
Shear Modulus GV61 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy1.04 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuGe (mp-676117) | 0.5401 | 0.008 | 3 |
NaLi5N2 (mp-29929) | 0.6383 | 0.247 | 3 |
Li3Si3Ag2 (mp-29165) | 0.6556 | 0.147 | 3 |
MnGaNi2 (mp-604537) | 0.5750 | 0.029 | 3 |
CeTlTe2 (mp-1079792) | 0.6101 | 0.260 | 3 |
LiMg (mp-976239) | 0.4092 | 0.010 | 2 |
LiMg (mp-976244) | 0.4020 | 0.019 | 2 |
Zr2Pd (mp-266) | 0.4094 | 0.000 | 2 |
MgNb2 (mp-1061772) | 0.4043 | 0.184 | 2 |
Ti2Rh (mp-1018124) | 0.4013 | 0.000 | 2 |
Be (mp-20) | 0.6683 | 0.096 | 1 |
Cs (mp-1) | 0.6828 | 0.039 | 1 |
Li (mp-567337) | 0.6885 | 0.010 | 1 |
Sb (mp-7761) | 0.6867 | 0.239 | 1 |
Ba (mp-1096840) | 0.6954 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Zn |
Final Energy/Atom-4.7835 eV |
Corrected Energy-43.0517 eV
-43.0517 eV = -43.0517 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)