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-0.431 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density5.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgBr2 |
Band Gap1.683 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 MauguinP3 [143] |
HallP 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 178.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 254.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 294.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 343.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 223.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 169.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 134.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 331.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 223.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 223.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 223.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 312.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 169.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 312.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 245.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 288.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 331.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 343.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 44.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 49.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 331.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 343.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 294.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 331.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 84.9 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 96.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 265.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 223.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 312.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 245.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 223.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 265.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 254.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 312.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 223.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 223.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 331.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 294.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 343.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 312.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 44.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 312.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 312.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 312.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.02178 | -0.02177 | 0.00000 | -0.00148 | -0.00101 | -0.00211 |
-0.00211 | 0.00211 | 0.00000 | -0.00100 | 0.00148 | -0.02177 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.03099 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.13 | 0.00 | 0.00 |
-0.00 | 5.13 | 0.00 |
0.00 | 0.00 | 3.37 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.53 | 0.00 | -0.00 |
-0.00 | 15.53 | 0.00 |
-0.00 | 0.00 | 3.98 |
Polycrystalline dielectric constant
εpoly∞
4.54
|
Polycrystalline dielectric constant
εpoly
11.68
|
Refractive Index n2.13 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.2670 | 0.001 | 3 |
CaPbI4 (mp-754540) | 0.2725 | 0.001 | 3 |
HfTeSe4 (mp-989651) | 0.1870 | 0.018 | 3 |
Na2UI6 (mp-23546) | 0.1960 | 0.504 | 3 |
CaPbI4 (mp-753670) | 0.1832 | 0.000 | 3 |
CaNiWO6 (mvc-14986) | 0.5439 | 0.303 | 4 |
LiCaCrF6 (mp-565468) | 0.5446 | 0.000 | 4 |
SrLa6OsI12 (mp-567419) | 0.4906 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.4475 | 0.000 | 4 |
LiCaCoF6 (mp-555529) | 0.5466 | 0.000 | 4 |
CoSe2 (mvc-11438) | 0.2307 | 0.033 | 2 |
FeS2 (mvc-13558) | 0.2406 | 0.251 | 2 |
Sc2C (mp-29941) | 0.2591 | 0.000 | 2 |
Y2C (mp-1334) | 0.2571 | 0.000 | 2 |
VCl2 (mp-22877) | 0.2468 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Br |
Final Energy/Atom-1.6238 eV |
Corrected Energy-14.6138 eV
-14.6138 eV = -14.6138 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)