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-0.229 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.305 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.001 | 38.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.001 | 54.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.001 | 66.2 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.002 | 191.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.002 | 66.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.004 | 343.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.005 | 305.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.006 | 54.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.006 | 66.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.006 | 191.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.006 | 198.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.008 | 38.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.008 | 198.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.008 | 198.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.008 | 54.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.010 | 162.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.011 | 152.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.021 | 305.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.029 | 305.7 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.030 | 264.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.033 | 152.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.034 | 198.5 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.036 | 267.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.036 | 162.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.037 | 198.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.040 | 305.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.044 | 267.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.046 | 66.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.049 | 267.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.050 | 191.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.052 | 38.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.053 | 324.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.053 | 305.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.053 | 270.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.056 | 54.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.058 | 66.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.061 | 152.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.065 | 66.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.067 | 152.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.071 | 343.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.073 | 305.7 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.073 | 305.7 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.075 | 38.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.081 | 54.0 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.083 | 66.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.083 | 191.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.089 | 270.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.090 | 270.2 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.094 | 264.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.100 | 152.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
71 | 38 | 38 | 0 | 0 | 0 |
38 | 71 | 38 | 0 | 0 | 0 |
38 | 38 | 71 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.8 | -8 | -8 | 0 | 0 | 0 |
-8 | 22.8 | -8 | 0 | 0 | 0 |
-8 | -8 | 22.8 | 0 | 0 | 0 |
0 | 0 | 0 | 29.6 | 0 | 0 |
0 | 0 | 0 | 0 | 29.6 | 0 |
0 | 0 | 0 | 0 | 0 | 29.6 |
Shear Modulus GV27 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.19544 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.19544 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.19544 |
Piezoelectric Modulus ‖eij‖max0.19544 C/m2 |
Crystallographic Direction vmax |
---|
7.00000 |
-1.00000 |
-6.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
17.29 | -0.00 | -0.00 |
-0.00 | 17.29 | -0.00 |
-0.00 | -0.00 | 17.29 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.44 | -0.00 | -0.00 |
-0.00 | 20.44 | -0.00 |
-0.00 | -0.00 | 20.44 |
Polycrystalline dielectric constant
εpoly∞
17.29
|
Polycrystalline dielectric constant
εpoly
20.44
|
Refractive Index n4.16 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.938 | 29.693 | 2.684 | 7.241 | |||
pack_evans_james | -3.938 | 29.695 | 0.297 | 3.750 | |||
vinet | -3.939 | 29.670 | 2.741 | 5.754 | |||
tait | -3.938 | 29.671 | 0.301 | 5.905 | |||
birch_euler | -3.938 | 29.687 | 0.337 | 0.771 | |||
pourier_tarantola | -3.940 | 29.661 | 0.052 | 2.810 | |||
birch_lagrange | -3.945 | 29.683 | 0.196 | 6.371 | |||
murnaghan | -3.937 | 29.729 | 0.290 | 3.599 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
AgO (mp-8222) | 0.0000 | 0.307 | 2 |
HgSe (mp-820) | 0.0000 | 0.000 | 2 |
MnSe (mp-2293) | 0.0000 | 0.004 | 2 |
CuBr (mp-22913) | 0.0000 | 0.000 | 2 |
AgI (mp-22925) | 0.0000 | 0.000 | 2 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Explore more synthesis descriptions for materials of composition InAs.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d As |
Final Energy/Atom-3.9341 eV |
Corrected Energy-7.8681 eV
Uncorrected energy = -7.8681 eV
Corrected energy = -7.8681 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)