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-0.706 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. |
Density6.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.438 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 269.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 228.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 190.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 267.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 283.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 163.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 190.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 190.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 114.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 202.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 305.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 114.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 206.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 202.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 267.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 188.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 134.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 188.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 171.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 114.3 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 270.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 190.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 275.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 206.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 343.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 171.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 137.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 190.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 267.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.3 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 245.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 267.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 267.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 343.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 171.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 206.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 114.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 229.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 228.7 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 245.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 245.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 114.3 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 267.2 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.30 | 0.00 | -0.46 |
0.00 | 7.52 | 0.00 |
-0.46 | 0.00 | 6.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.66 | 0.00 | 0.11 |
0.00 | 22.89 | 0.00 |
0.11 | 0.00 | 22.04 |
Polycrystalline dielectric constant
εpoly∞
6.88
|
Polycrystalline dielectric constant
εpoly
21.87
|
Refractive Index n2.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl3BSe3 (mp-28490) | 0.2400 | 0.000 | 3 |
Cs3BS3 (mp-30222) | 0.4742 | 0.000 | 3 |
Tl2CS3 (mp-557251) | 0.5193 | 0.085 | 3 |
TlCO2 (mp-556745) | 0.5244 | 0.042 | 3 |
Rb3BS3 (mp-29977) | 0.4900 | 0.000 | 3 |
Ca2CO3F2 (mp-6246) | 0.7102 | 0.028 | 4 |
H4CSN2 (mp-721896) | 0.7498 | 0.006 | 4 |
Ca2BClO3 (mp-554263) | 0.7427 | 0.000 | 4 |
BaH2(CO2)2 (mp-601226) | 0.6792 | 0.192 | 4 |
KCBr(NO2)2 (mp-558178) | 0.7405 | 0.480 | 5 |
KBiN(ClO)3 (mp-649415) | 0.7442 | 0.006 | 5 |
SbH3CS2N (mp-698424) | 0.7385 | 0.583 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d B S |
Final Energy/Atom-4.1607 eV |
Corrected Energy-61.2680 eV
Uncorrected energy = -58.2500 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Corrected energy = -61.2680 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)