Final Magnetic Moment0.002 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-0.554 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.163 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. |
Density12.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgF + Hg |
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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 299.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 128.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 159.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 304.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 301.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 263.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 170.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 188.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 40.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 171.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 202.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 101.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 223.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 345.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 212.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 304.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 345.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 299.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 40.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 171.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 188.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 263.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 324.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 213.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 263.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 40.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 202.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 188.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 256.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 188.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 112.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 188.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 299.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 188.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 113.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 301.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 299.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 101.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 227.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 263.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 59 | 47 | 0 | 0 | 0 |
59 | 53 | 47 | 0 | 0 | 0 |
47 | 47 | 40 | 0 | 0 | 0 |
0 | 0 | 0 | -2 | 0 | 0 |
0 | 0 | 0 | 0 | -2 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
136 | 313.2 | -526.2 | 0 | 0 | 0 |
313.2 | 136 | -526.2 | 0 | 0 | 0 |
-526.2 | -526.2 | 1257.7 | 0 | 0 | 0 |
0 | 0 | 0 | -469.5 | 0 | 0 |
0 | 0 | 0 | 0 | -469.5 | 0 |
0 | 0 | 0 | 0 | 0 | 895.8 |
Shear Modulus GV-1 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH0 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy-6.53 |
Poisson's Ratio0.50 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1062 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.1693 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.0169 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.2036 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.0085 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.3516 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3581 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4045 | 0.193 | 4 |
CsCa3 (mp-984523) | 0.0224 | 0.259 | 2 |
Rb3In (mp-974982) | 0.0279 | 0.160 | 2 |
Li3Pt (mp-976322) | 0.0028 | 0.004 | 2 |
Mg3Cd (mp-1039293) | 0.0371 | 0.037 | 2 |
Mg3Zn (mp-1094433) | 0.0256 | 0.060 | 2 |
K (mp-972981) | 0.2293 | 0.008 | 1 |
Pr (mp-567630) | 0.2795 | 0.008 | 1 |
Ca (mp-45) | 0.2732 | 0.001 | 1 |
Eu (mp-1057315) | 0.2997 | 0.000 | 1 |
Pr (mp-1059528) | 0.2988 | 0.010 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg F |
Final Energy/Atom-1.1368 eV |
Corrected Energy-4.5471 eV
-4.5471 eV = -4.5471 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)