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-0.206 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.466 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 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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 307.3 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 150.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 61.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 283.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 319.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 150.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 184.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 248.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.5 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 61.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 319.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 319.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 177.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 177.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 250.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 177.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 301.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 200.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 319.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 319.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 200.7 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 248.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 184.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 212.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 250.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 184.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 184.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 200.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 184.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 212.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 301.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 283.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 141.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 307.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 35.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 50.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 61.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 283.9 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 150.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 150.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 301.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 177.4 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 248.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 35.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 301.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 50.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 283.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 46 | 46 | 0 | 0 | 0 |
46 | 87 | 46 | 0 | 0 | 0 |
46 | 46 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.2 | -6.3 | -6.3 | 0 | 0 | 0 |
-6.3 | 18.2 | -6.3 | 0 | 0 | 0 |
-6.3 | -6.3 | 18.2 | 0 | 0 | 0 |
0 | 0 | 0 | 24.1 | 0 | 0 |
0 | 0 | 0 | 0 | 24.1 | 0 |
0 | 0 | 0 | 0 | 0 | 24.1 |
Shear Modulus GV33 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.09881 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09881 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.09881 |
Piezoelectric Modulus ‖eij‖max0.09881 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.23 | 0.00 | 0.00 |
0.00 | 13.23 | 0.00 |
0.00 | 0.00 | 13.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.49 | 0.00 | 0.00 |
0.00 | 16.49 | 0.00 |
0.00 | 0.00 | 16.49 |
Polycrystalline dielectric constant
εpoly∞
13.23
|
Polycrystalline dielectric constant
εpoly
16.49
|
Refractive Index n3.64 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.290 | 26.508 | 3.268 | 6.863 | |||
pack_evans_james | -4.290 | 26.510 | 0.362 | 3.624 | |||
vinet | -4.291 | 26.490 | 3.333 | 5.553 | |||
tait | -4.291 | 26.490 | 0.366 | 5.771 | |||
birch_euler | -4.291 | 26.504 | 0.410 | 0.640 | |||
pourier_tarantola | -4.293 | 26.482 | 0.063 | 2.683 | |||
birch_lagrange | -4.298 | 26.500 | 0.237 | 6.268 | |||
murnaghan | -4.289 | 26.539 | 0.353 | 3.482 |
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 |
SiP (mp-8097) | 0.0000 | 0.366 | 2 |
CdS (mp-2469) | 0.0000 | 0.001 | 2 |
AlP (mp-1550) | 0.0000 | 0.000 | 2 |
AlSb (mp-2624) | 0.0000 | 0.000 | 2 |
SnSb (mp-16365) | 0.0000 | 0.161 | 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 InP.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d P |
Final Energy/Atom-4.2883 eV |
Corrected Energy-8.5766 eV
Uncorrected energy = -8.5766 eV
Corrected energy = -8.5766 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)