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-0.385 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. |
Density5.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.697 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 MauguinPna21 [33] |
HallP 2c 2n |
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <0 1 0> | 136.4 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 307.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 28.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 138.1 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 148.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 179.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 144.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 230.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 92.1 |
C (mp-48) | <1 1 1> | <0 1 1> | 134.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 184.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 138.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 144.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 184.1 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 134.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 231.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 322.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 230.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 307.0 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 184.1 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 346.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 229.1 |
BN (mp-984) | <1 0 0> | <1 0 1> | 230.1 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 86.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 148.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 92.1 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 92.1 |
Au (mp-81) | <1 0 0> | <1 0 1> | 138.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 230.1 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 86.8 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 307.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 318.2 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 107.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 34.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 92.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 247.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 229.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 229.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 170.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 230.1 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 229.1 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 92.1 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 107.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 276.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 107.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 35.8 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 92.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
300 | 110 | 76 | 0 | 0 | 0 |
110 | 291 | 82 | 0 | 0 | 0 |
76 | 82 | 341 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 97 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.3 | -0.6 | 0 | 0 | 0 |
-1.3 | 4.1 | -0.7 | 0 | 0 | 0 |
-0.6 | -0.7 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 10.3 |
Shear Modulus GV96 GPa |
Bulk Modulus KV163 GPa |
Shear Modulus GR93 GPa |
Bulk Modulus KR163 GPa |
Shear Modulus GVRH95 GPa |
Bulk Modulus KVRH163 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.20225 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.15407 | 0.00000 | 0.00000 |
-0.30046 | -0.29033 | 0.42228 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.59404 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.02 | 0.00 | 0.00 |
0.00 | 5.92 | 0.00 |
0.00 | 0.00 | 6.12 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.87 | 0.00 | 0.00 |
0.00 | 10.47 | 0.00 |
0.00 | 0.00 | 11.51 |
Polycrystalline dielectric constant
εpoly∞
6.02
|
Polycrystalline dielectric constant
εpoly
10.95
|
Refractive Index n2.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiGaO2 (mp-5854) | 0.1661 | 0.000 | 3 |
MnGeN2 (mp-20692) | 0.1580 | 0.124 | 3 |
LiGaS2 (mp-3647) | 0.1391 | 0.000 | 3 |
LiGaSe2 (mp-11582) | 0.1705 | 0.000 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.1829 | 0.097 | 4 |
Li4Fe3NiO8 (mp-771673) | 0.1874 | 0.538 | 4 |
Li4VGa3O8 (mp-772233) | 0.1864 | 0.040 | 4 |
ZnGa3N3O (mp-555777) | 0.1674 | 5.250 | 4 |
GaSi3C3N (mp-1079836) | 0.1498 | 0.068 | 4 |
ZnP2 (mp-2782) | 0.2175 | 0.000 | 2 |
MgO (mp-775808) | 0.2422 | 0.086 | 2 |
ZnP2 (mp-11025) | 0.2178 | 0.000 | 2 |
FeO (mp-781777) | 0.1793 | 0.947 | 2 |
BC7 (mp-1079046) | 0.2525 | 0.240 | 2 |
Sn (mp-949028) | 0.3051 | 0.030 | 1 |
Si (mp-971662) | 0.3039 | 0.064 | 1 |
C (mp-611426) | 0.3641 | 0.146 | 1 |
C (mp-1078845) | 0.3536 | 0.266 | 1 |
Ge (mp-1091415) | 0.3463 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Ge_d N |
Final Energy/Atom-5.8318 eV |
Corrected Energy-93.3082 eV
-93.3082 eV = -93.3082 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)