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-0.016 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. |
Density1.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.423 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 MauguinC2/c [15] |
Hall-C 2yc |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 218.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 218.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 239.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 218.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 291.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 234.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 78.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 234.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 218.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 312.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 234.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 218.4 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 131.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 234.1 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 312.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 262.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 312.1 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 234.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 235.4 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 312.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 176.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 131.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 312.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 145.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 72.8 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 131.4 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 312.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 131.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 262.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 235.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 78.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 234.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 234.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 218.4 |
Mg (mp-153) | <1 0 0> | <1 0 -1> | 312.1 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 0> | 145.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 234.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 218.4 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 131.4 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 312.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 291.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 234.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 218.4 |
Au (mp-81) | <1 0 0> | <1 0 1> | 262.7 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 312.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 176.4 |
C (mp-48) | <0 0 1> | <1 0 -1> | 312.1 |
C (mp-48) | <1 1 0> | <1 0 -1> | 312.1 |
C (mp-48) | <1 1 1> | <1 0 -1> | 312.1 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.74 | -0.00 | -0.20 |
-0.00 | 8.94 | -0.00 |
-0.20 | -0.00 | 9.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.45 | 0.00 | -1.43 |
0.00 | 18.16 | -0.00 |
-1.43 | -0.00 | 16.77 |
Polycrystalline dielectric constant
εpoly∞
9.04
|
Polycrystalline dielectric constant
εpoly
16.80
|
Refractive Index n3.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Tl3AgTe2 (mp-650442) | 0.4906 | 0.000 | 3 |
Sb2MoSe (mp-29912) | 0.5522 | 0.000 | 3 |
SrLiBi (mp-30456) | 0.5446 | 0.000 | 3 |
LiEuSb (mp-1095425) | 0.5229 | 0.000 | 3 |
LiEuBi (mp-1095380) | 0.5441 | 0.000 | 3 |
EuIn2(GeIr)4 (mp-1095411) | 0.6500 | 0.000 | 4 |
KSr2Cd2Sb3 (mp-866639) | 0.7247 | 0.000 | 4 |
AgTe (mp-568761) | 0.5598 | 0.000 | 2 |
Mg2Si3 (mp-1073157) | 0.5507 | 0.235 | 2 |
MgSi2 (mp-1073369) | 0.5215 | 0.192 | 2 |
MgSi (mp-1073735) | 0.5465 | 0.203 | 2 |
NaGe (mp-29657) | 0.5409 | 0.000 | 2 |
Rb (mp-640416) | 0.6755 | 0.057 | 1 |
U (mp-1077335) | 0.6640 | 0.282 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Si |
Final Energy/Atom-3.3840 eV |
Corrected Energy-54.1442 eV
-54.1442 eV = -54.1442 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)