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-0.475 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.840 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
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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] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <0 1 0> | 0.001 | 65.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.002 | 175.9 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 1> | 0.002 | 223.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.002 | 175.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 0.002 | 263.1 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.003 | 281.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.004 | 196.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.005 | 175.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.005 | 196.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.006 | 140.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.008 | 281.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 0.008 | 294.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.008 | 281.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.008 | 175.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.009 | 140.7 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 0.009 | 74.6 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.009 | 35.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.010 | 140.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.011 | 196.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 0.011 | 223.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.013 | 281.4 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.013 | 263.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 0.013 | 196.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.013 | 328.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.013 | 281.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.014 | 223.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.014 | 281.4 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.014 | 197.3 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.014 | 263.1 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.014 | 140.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.014 | 281.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.015 | 70.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.015 | 294.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 0.015 | 149.2 |
InSb (mp-20012) | <1 0 0> | <0 1 1> | 0.016 | 223.8 |
Au (mp-81) | <1 0 0> | <0 1 1> | 0.017 | 223.8 |
Au (mp-81) | <1 1 1> | <0 1 1> | 0.017 | 149.2 |
CdTe (mp-406) | <1 0 0> | <0 1 1> | 0.017 | 223.8 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.018 | 274.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.018 | 281.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.018 | 274.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 0.019 | 196.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.019 | 294.4 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.020 | 225.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.020 | 328.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.021 | 316.6 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.021 | 236.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.021 | 70.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.022 | 70.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.022 | 351.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
17 | 3 | 2 | 0 | 0 | 0 |
3 | 9 | 1 | 0 | 0 | 0 |
2 | 1 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
66.5 | -23.3 | -19.6 | 0 | 0 | 0 |
-23.3 | 128.6 | -24.7 | 0 | 0 | 0 |
-19.6 | -24.7 | 216.2 | 0 | 0 | 0 |
0 | 0 | 0 | 1054.1 | 0 | 0 |
0 | 0 | 0 | 0 | 203 | 0 |
0 | 0 | 0 | 0 | 0 | 754.4 |
Shear Modulus GV3 GPa |
Bulk Modulus KV5 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH4 GPa |
Elastic Anisotropy3.35 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03650 |
0.00337 | -0.03102 | -0.00197 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.04438 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.04438 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.96 | 0.00 | 0.00 |
0.00 | 3.28 | 0.00 |
0.00 | 0.00 | 3.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.71 | 0.00 | 0.00 |
0.00 | 3.88 | 0.00 |
0.00 | 0.00 | 14.98 |
Polycrystalline dielectric constant
εpoly∞
3.49
|
Polycrystalline dielectric constant
εpoly
8.86
|
Refractive Index n1.87 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrWO6 (mvc-5774) | 0.6575 | 0.186 | 3 |
W(OF)2 (mp-765254) | 0.6639 | 0.000 | 3 |
HgIBr (mp-570172) | 0.1516 | 0.011 | 3 |
HgWO4 (mp-19132) | 0.6953 | 0.020 | 3 |
CdC2(SN)2 (mp-540903) | 0.7463 | 0.177 | 4 |
HgI2 (mp-23173) | 0.2048 | 0.021 | 2 |
HgBr (mp-23177) | 0.7137 | 0.000 | 2 |
HgCl (mp-22897) | 0.6006 | 0.000 | 2 |
SbF3 (mp-1880) | 0.7342 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Br |
Final Energy/Atom-1.6673 eV |
Corrected Energy-10.0037 eV
-10.0037 eV = -10.0037 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)