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-0.575 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.938 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 278.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 231.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 278.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 278.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 264.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 139.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 324.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 185.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 278.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 185.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 324.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 278.2 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 231.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 231.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 231.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 231.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 132.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 324.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 231.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 132.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 185.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 231.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 324.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 324.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 278.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 324.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 139.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 145.3 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 264.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 278.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 231.8 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 278.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 324.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 137.7 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 132.2 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 185.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 231.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 324.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 139.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 324.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 324.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 231.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 231.8 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 231.8 |
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 | -0.05066 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.00906 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04090 |
Piezoelectric Modulus ‖eij‖max0.05066 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.05 | 0.00 | 0.00 |
0.00 | 5.75 | 0.00 |
0.00 | 0.00 | 7.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.02 | 0.00 | 0.00 |
0.00 | 10.46 | 0.00 |
0.00 | 0.00 | 11.93 |
Polycrystalline dielectric constant
εpoly∞
6.55
|
Polycrystalline dielectric constant
εpoly
10.80
|
Refractive Index n2.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi2Te4Cl7 (mp-29991) | 0.6540 | 0.004 | 3 |
NbSeCl3 (mp-570270) | 0.5985 | 0.000 | 3 |
NbSeI3 (mp-541817) | 0.6624 | 0.000 | 3 |
NbTeBr3 (mp-28038) | 0.6519 | 0.000 | 3 |
K3Ta2S11 (mp-558967) | 0.6430 | 0.000 | 3 |
K5As4 (mp-684799) | 0.7283 | 0.054 | 2 |
KF3 (mp-867934) | 0.7483 | 0.053 | 2 |
Cs2O (mp-755573) | 0.7339 | 0.091 | 2 |
K2S5 (mp-672372) | 0.7450 | 0.061 | 2 |
K2S5 (mp-17146) | 0.6443 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Se |
Final Energy/Atom-3.3895 eV |
Corrected Energy-94.9067 eV
-94.9067 eV = -94.9067 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)