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-0.869 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiInSe2 |
Band Gap1.626 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.001 | 242.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.002 | 242.9 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.005 | 313.4 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.010 | 242.9 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 1> | 0.011 | 161.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.014 | 297.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.019 | 314.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.021 | 242.9 |
C (mp-48) | <1 1 1> | <0 1 1> | 0.021 | 235.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.026 | 313.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.026 | 251.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.028 | 62.9 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.028 | 259.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.032 | 251.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 0.033 | 119.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.034 | 119.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.048 | 152.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.049 | 259.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.049 | 152.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.054 | 251.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.055 | 259.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.055 | 259.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.056 | 305.6 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.056 | 242.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.056 | 305.6 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.057 | 242.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.057 | 161.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.058 | 86.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.058 | 254.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.061 | 86.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 0.062 | 235.0 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.066 | 242.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.070 | 242.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.071 | 203.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 0.074 | 178.6 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.074 | 297.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.076 | 314.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.078 | 188.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.078 | 305.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.078 | 305.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 0.081 | 235.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.082 | 188.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.091 | 119.1 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.092 | 242.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.096 | 203.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.101 | 305.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.114 | 203.8 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.114 | 86.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.115 | 251.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.118 | 314.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 23 | 18 | 0 | 0 | 0 |
23 | 45 | 18 | 0 | 0 | 0 |
18 | 18 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.1 | -10.9 | -4.7 | 0 | 0 | 0 |
-10.9 | 30.2 | -5.9 | 0 | 0 | 0 |
-4.7 | -5.9 | 21 | 0 | 0 | 0 |
0 | 0 | 0 | 79.5 | 0 | 0 |
0 | 0 | 0 | 0 | 89.8 | 0 |
0 | 0 | 0 | 0 | 0 | 72.8 |
Shear Modulus GV14 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10262 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.06706 | 0.00000 | 0.00000 |
0.09106 | 0.10526 | -0.17760 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.22564 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.82 | 0.00 | 0.00 |
0.00 | 5.63 | 0.00 |
0.00 | 0.00 | 5.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.05 | 0.00 | 0.00 |
0.00 | 8.24 | 0.00 |
0.00 | 0.00 | 9.17 |
Polycrystalline dielectric constant
εpoly∞
5.76
|
Polycrystalline dielectric constant
εpoly
8.82
|
Refractive Index n2.40 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0517 | 0.000 | 3 |
MnZn4O5 (mp-774024) | 0.1043 | 0.008 | 3 |
ZnSnN2 (mp-1029469) | 0.0608 | 0.000 | 3 |
NbZn2N3 (mp-1029422) | 0.1141 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.0726 | 0.004 | 3 |
Li2ZnSnS4 (mp-555186) | 0.1064 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2176 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2374 | 0.025 | 4 |
ZnCu2SnSe4 (mp-1078918) | 0.2584 | 0.005 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.2568 | 0.000 | 4 |
GaSb (mp-1018059) | 0.0983 | 0.013 | 2 |
MnSe (mp-999540) | 0.0964 | 0.000 | 2 |
TlN (mp-1017982) | 0.0971 | 0.721 | 2 |
InSb (mp-1007661) | 0.0974 | 0.007 | 2 |
BeO (mp-2542) | 0.0990 | 0.000 | 2 |
Ge (mp-1007760) | 0.0987 | 0.121 | 1 |
Si (mp-165) | 0.0986 | 0.011 | 1 |
C (mp-611426) | 0.1969 | 0.146 | 1 |
C (mp-47) | 0.1024 | 0.162 | 1 |
Ge (mp-1091415) | 0.2032 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv In_d Se |
Final Energy/Atom-3.7823 eV |
Corrected Energy-64.2928 eV
Uncorrected energy = -60.5168 eV
Composition-based energy adjustment (-0.472 eV/atom x 8.0 atoms) = -3.7760 eV
Corrected energy = -64.2928 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)