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-2.160 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCsLiCl2 + CsCl |
Band Gap4.764 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 MauguinAmm2 [38] |
HallA 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 144.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 176.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 220.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 309.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 220.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 171.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 139.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 114.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 285.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 288.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 288.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 220.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 139.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 144.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 171.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 288.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 220.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 220.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 114.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 139.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 139.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 353.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 288.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 309.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 216.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 132.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 171.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 285.0 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 285.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 342.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 309.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 44.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 220.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 265.1 |
Al (mp-134) | <1 1 0> | <1 0 1> | 139.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 353.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 132.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 228.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 144.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 228.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 139.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 228.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 176.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 144.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 220.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 220.9 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.13709 |
0.05937 | -0.24807 | 0.22065 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.11715 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.33727 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.52 | -0.00 | 0.00 |
-0.00 | 2.51 | 0.00 |
0.00 | 0.00 | 2.52 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.43 | -0.00 | 0.00 |
-0.00 | 7.46 | 0.00 |
0.00 | 0.00 | 6.23 |
Polycrystalline dielectric constant
εpoly∞
2.52
|
Polycrystalline dielectric constant
εpoly
7.71
|
Refractive Index n1.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2GeSe4 (mp-29022) | 0.7024 | 0.000 | 3 |
Ba2HgS3 (mp-18008) | 0.7144 | 0.014 | 3 |
Ba2CdSe3 (mp-16870) | 0.7210 | 0.000 | 3 |
Ba2CdS3 (mp-18309) | 0.7187 | 0.000 | 3 |
Rb6Sn2S7 (mp-29705) | 0.7090 | 0.000 | 3 |
K2EuGeSe5 (mp-628810) | 0.6891 | 0.011 | 4 |
K2EuSiSe5 (mp-628804) | 0.6697 | 0.000 | 4 |
K5LiGe2O7 (mp-557473) | 0.7365 | 0.001 | 4 |
K3V(SO)2 (mp-565750) | 0.7169 | 0.053 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Li_sv Cl |
Final Energy/Atom-3.3611 eV |
Corrected Energy-29.3449 eV
Uncorrected energy = -26.8889 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -29.3449 eV
|
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)