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-1.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKGeBr3 |
Band Gap2.131 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 308.2 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 312.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 220.2 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 268.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 251.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 220.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 44.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 308.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 188.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 231.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 313.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 176.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 308.2 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 154.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 313.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 308.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 220.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 313.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 132.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 44.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 154.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 44.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 220.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 313.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 89.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 231.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 220.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 44.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 220.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 267.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 308.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 251.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 231.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.0 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 232.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 313.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 250.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 308.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 250.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 313.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 264.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 308.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 312.3 |
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) |
|||||
---|---|---|---|---|---|
-1.19598 | -0.10392 | -0.09497 | 0.04883 | -0.21818 | -0.19905 |
-0.07522 | -1.06470 | -0.07600 | -0.14509 | 0.05841 | -0.14209 |
-0.09193 | -0.09029 | -1.07786 | -0.12960 | -0.13153 | 0.05699 |
Piezoelectric Modulus ‖eij‖max1.33856 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.00 | -0.03 | -0.02 |
-0.03 | 4.95 | -0.03 |
-0.02 | -0.03 | 4.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.06 | -2.13 | -2.11 |
-2.13 | 16.12 | -2.06 |
-2.11 | -2.06 | 16.01 |
Polycrystalline dielectric constant
εpoly∞
4.96
|
Polycrystalline dielectric constant
εpoly
16.73
|
Refractive Index n2.23 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGeCl3 (mp-998744) | 0.2223 | 0.033 | 3 |
KGeCl3 (mp-998231) | 0.1419 | 0.028 | 3 |
TlGeBr3 (mp-998153) | 0.1585 | 0.028 | 3 |
KNbO3 (mp-7375) | 0.2195 | 0.000 | 3 |
CsGeBr3 (mp-1068340) | 0.2037 | 0.000 | 3 |
Ba3CaRu2O9 (mp-12832) | 0.4400 | 0.016 | 4 |
Ba3Nb2CoO9 (mp-561599) | 0.4663 | 0.002 | 4 |
SrTaNO2 (mp-754505) | 0.4749 | 0.013 | 4 |
Ba3Ta2CdO9 (mp-554669) | 0.4317 | 0.000 | 4 |
Ba3MnNb2O9 (mp-638406) | 0.4744 | 0.000 | 4 |
Mn4N (mp-637576) | 0.6285 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.6381 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.6431 | 0.929 | 2 |
Ni4O (mp-1094082) | 0.6431 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.6431 | 0.067 | 2 |
K2NaNb(OF2)2 (mp-684816) | 0.4118 | 0.089 | 5 |
Ba4Ta2TiZnO12 (mp-676665) | 0.4571 | 0.009 | 5 |
Sr5Ca3FeCo7O24 (mp-1076107) | 0.4449 | 0.060 | 5 |
Sr4Ca4FeCo7O24 (mp-1075997) | 0.4630 | 0.079 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.4598 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ge_d Br |
Final Energy/Atom-3.1746 eV |
Corrected Energy-15.8730 eV
-15.8730 eV = -15.8730 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)