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-0.025 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.419 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 MauguinPmc21 [26] |
HallP 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
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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> | 270.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 331.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 142.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 236.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 331.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 203.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 236.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 331.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 331.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 142.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 331.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 101.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 101.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 284.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 331.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 331.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 270.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 47.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 142.1 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 236.8 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 236.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 331.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 331.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 242.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 281.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 90.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 142.1 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 281.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 331.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 161.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 331.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 142.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 270.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 142.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 47.4 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 187.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 331.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 236.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 101.7 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 281.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 236.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 94.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 331.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 142.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 236.8 |
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 | 0.00000 | 0.00000 | -0.15523 |
-0.14867 | 0.20408 | -0.14586 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.06007 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.29159 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.12 | 0.00 | 0.00 |
0.00 | 11.57 | 0.00 |
0.00 | 0.00 | 11.65 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.00 | 0.00 | 0.00 |
0.00 | 15.36 | 0.00 |
0.00 | 0.00 | 80.30 |
Polycrystalline dielectric constant
εpoly∞
10.78
|
Polycrystalline dielectric constant
εpoly
36.55
|
Refractive Index n3.28 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAgSe4 (mp-18105) | 0.6651 | 0.000 | 3 |
CsCuS4 (mp-18003) | 0.7323 | 0.000 | 3 |
TlHg(AsS2)3 (mp-6096) | 0.7390 | 0.003 | 4 |
KAg3As2S5 (mp-561304) | 0.7131 | 0.000 | 4 |
K2Ag(AsSe2)3 (mp-541915) | 0.7011 | 0.000 | 4 |
Rb2Ag(AsSe2)3 (mp-541916) | 0.7230 | 0.000 | 4 |
Cs3As11 (mp-573812) | 0.6008 | 0.000 | 2 |
K3As11 (mp-541000) | 0.7075 | 0.000 | 2 |
Rb3As11 (mp-542233) | 0.7212 | 0.000 | 2 |
K3P11 (mp-1568) | 0.7415 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d P |
Final Energy/Atom-4.9293 eV |
Corrected Energy-118.3039 eV
-118.3039 eV = -118.3039 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)