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-0.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeI2 |
Band Gap2.165 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 314.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 249.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 299.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 240.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 225.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 285.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 308.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 106.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 142.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 246.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 165.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 150.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 120.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 270.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 285.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 225.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 254.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 185.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 309.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 45.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 225.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 225.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 225.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 142.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 314.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 195.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 254.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 314.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 284.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 285.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 299.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 232.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.0 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.86057 |
0.86057 | -0.86058 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.21704 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.74 | 0.00 | 0.00 |
0.00 | 6.74 | 0.00 |
0.00 | 0.00 | 3.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.21 | 0.00 | 0.00 |
0.00 | 22.21 | 0.00 |
0.00 | 0.00 | 3.90 |
Polycrystalline dielectric constant
εpoly∞
5.68
|
Polycrystalline dielectric constant
εpoly
16.11
|
Refractive Index n2.38 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mo(WS3)2 (mp-1026034) | 0.6458 | 0.002 | 3 |
Mo2WS6 (mp-1025922) | 0.6467 | 0.002 | 3 |
Mo2WS6 (mp-1025911) | 0.6471 | 0.002 | 3 |
Mo(WS3)2 (mp-1025689) | 0.6467 | 0.002 | 3 |
BiSbO3 (mp-755382) | 0.6471 | 0.086 | 3 |
Te6MoW3S2 (mp-1029189) | 0.6770 | 0.076 | 4 |
Te6Mo3WS2 (mp-1027408) | 0.6774 | 0.097 | 4 |
Te3MoWS (mp-1027278) | 0.6749 | 0.104 | 4 |
Te6Mo3WS2 (mp-1027152) | 0.6761 | 0.097 | 4 |
Te3MoWS (mp-1026981) | 0.6775 | 0.104 | 4 |
CeSe2 (mp-1040452) | 0.3607 | 0.264 | 2 |
NbO2 (mp-25214) | 0.5249 | 0.283 | 2 |
CoO2 (mp-1062643) | 0.4213 | 0.521 | 2 |
CeSe2 (mp-1080279) | 0.2991 | 0.263 | 2 |
CeSe2 (mp-1080280) | 0.4067 | 0.265 | 2 |
Te4MoW3(SeS)2 (mp-1027176) | 0.6945 | 0.126 | 5 |
Te2MoWSeS (mp-1027170) | 0.6904 | 0.113 | 5 |
Te4Mo3W(SeS)2 (mp-1027168) | 0.6892 | 0.097 | 5 |
Te4Mo3W(SeS)2 (mp-1027545) | 0.6890 | 0.115 | 5 |
Te2MoWSeS (mp-1027511) | 0.6877 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d I |
Final Energy/Atom-2.7472 eV |
Corrected Energy-8.2417 eV
-8.2417 eV = -8.2417 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)