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-1.128 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsGeBr3 |
Band Gap2.294 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 47.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 235.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 93.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 250.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 233.4 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 278.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 280.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 47.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 278.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 265.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 235.3 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 265.1 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 233.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 268.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 235.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 329.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 233.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 235.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 268.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 282.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 265.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 -1> | 278.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 140.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 331.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 188.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 250.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 235.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 47.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 235.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 134.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 160.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 47.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 278.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 67.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 278.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 186.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 186.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 326.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 198.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 188.2 |
BN (mp-984) | <1 1 0> | <1 0 0> | 329.4 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.3 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.47099 | 0.22257 | -0.09211 | 0.00000 | -0.01867 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.06296 | 0.00000 | 0.29816 |
-0.05890 | 0.04188 | -0.46224 | 0.00000 | 0.03376 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.53694 C/m2 |
Crystallographic Direction vmax |
---|
-3.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.38 | 0.00 | 0.07 |
0.00 | 4.53 | 0.00 |
0.07 | 0.00 | 4.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.06 | 0.00 | 0.12 |
0.00 | 16.77 | 0.00 |
0.12 | 0.00 | 14.31 |
Polycrystalline dielectric constant
εpoly∞
4.48
|
Polycrystalline dielectric constant
εpoly
15.38
|
Refractive Index n2.12 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KGeCl3 (mp-998231) | 0.2973 | 0.028 | 3 |
BaTiO3 (mp-5020) | 0.2312 | 0.000 | 3 |
CsGeBr3 (mp-1068340) | 0.2533 | 0.000 | 3 |
CsGeCl3 (mp-22988) | 0.2285 | 0.000 | 3 |
CsGeI3 (mp-28377) | 0.2064 | 0.000 | 3 |
Ba3SrTa2O9 (mp-7980) | 0.6813 | 0.015 | 4 |
Ba4LiNb3O12 (mp-774715) | 0.7404 | 0.001 | 4 |
Ba3Nb2CoO9 (mp-561599) | 0.7319 | 0.002 | 4 |
BaNb2Bi2O9 (mp-555867) | 0.7074 | 0.008 | 4 |
K2NaNb(OF2)2 (mp-684816) | 0.6668 | 0.089 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.6791 | 0.032 | 5 |
Ba2La2Zn(WO6)2 (mp-41236) | 0.6869 | 0.108 | 5 |
K2NaMo(OF)3 (mp-706271) | 0.6688 | 0.022 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.6165 | 0.017 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ge_d Br |
Final Energy/Atom-3.2141 eV |
Corrected Energy-16.0703 eV
-16.0703 eV = -16.0703 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)