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-0.313 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgI2 |
Band Gap1.853 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 MauguinP42/nmc [137] |
HallP 4n 2n 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.000 | 102.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.000 | 40.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.000 | 313.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.001 | 81.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.001 | 163.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.002 | 143.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 0.003 | 250.8 |
WS2 (mp-224) | <1 0 1> | <0 0 1> | 0.003 | 183.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.003 | 265.7 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 0.004 | 273.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | 0.004 | 273.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.005 | 81.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.006 | 306.5 |
SiC (mp-8062) | <1 1 0> | <1 1 1> | 0.008 | 273.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.008 | 163.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.009 | 327.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.009 | 163.5 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.011 | 163.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.012 | 367.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.012 | 224.8 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.012 | 263.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.013 | 245.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.016 | 306.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.016 | 88.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.016 | 163.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.019 | 313.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 1> | 0.019 | 131.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.021 | 265.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.022 | 102.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.022 | 224.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.022 | 265.7 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.023 | 273.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.023 | 163.5 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 0.025 | 306.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.025 | 306.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.026 | 265.7 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 0.026 | 197.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.026 | 102.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.026 | 263.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.026 | 143.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.026 | 143.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.027 | 183.9 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.027 | 273.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.028 | 143.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.028 | 313.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.028 | 327.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.030 | 266.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.031 | 177.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.031 | 265.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.032 | 163.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
21 | -3 | 1 | 0 | 0 | 0 |
-3 | 21 | 1 | 0 | 0 | 0 |
1 | 1 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
49.9 | 8 | -6.8 | 0 | 0 | 0 |
8 | 49.9 | -6.8 | 0 | 0 | 0 |
-6.8 | -6.8 | 164.9 | 0 | 0 | 0 |
0 | 0 | 0 | 680.6 | 0 | 0 |
0 | 0 | 0 | 0 | 680.6 | 0 |
0 | 0 | 0 | 0 | 0 | 889.7 |
Shear Modulus GV4 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH3 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy5.91 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.21 | 0.00 | 0.00 |
0.00 | 5.21 | 0.00 |
0.00 | 0.00 | 4.12 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.41 | 0.00 | 0.00 |
0.00 | 16.41 | 0.00 |
0.00 | 0.00 | 4.74 |
Polycrystalline dielectric constant
εpoly∞
4.85
|
Polycrystalline dielectric constant
εpoly
12.52
|
Refractive Index n2.20 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InPS4 (mp-20790) | 0.5644 | 0.000 | 3 |
K2B2S7 (mp-4351) | 0.5693 | 0.000 | 3 |
GaCuI4 (mp-29403) | 0.5551 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.5737 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.5425 | 0.000 | 3 |
HgI2 (mp-567471) | 0.2910 | 0.005 | 2 |
HgI2 (mp-568742) | 0.2791 | 0.002 | 2 |
HgI2 (mp-583213) | 0.3251 | 0.000 | 2 |
GeS2 (mp-1071032) | 0.2736 | 0.052 | 2 |
AgI2 (mp-33154) | 0.2780 | 0.137 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg I |
Final Energy/Atom-1.4301 eV |
Corrected Energy-8.5808 eV
-8.5808 eV = -8.5808 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)