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-0.561 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. |
Density7.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.908 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.000 | 155.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.000 | 67.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.000 | 67.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.003 | 201.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.003 | 67.2 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.003 | 54.8 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.004 | 38.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.006 | 201.5 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.008 | 201.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.009 | 219.3 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.010 | 67.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.010 | 268.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.011 | 54.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.011 | 219.3 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.012 | 310.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.012 | 38.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.012 | 155.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.013 | 193.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.014 | 310.2 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.020 | 274.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.030 | 310.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.034 | 349.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.045 | 310.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.046 | 310.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.046 | 349.0 |
Au (mp-81) | <1 1 1> | <1 1 1> | 0.047 | 268.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.049 | 219.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.053 | 271.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.053 | 164.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.056 | 164.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.057 | 155.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.059 | 54.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.062 | 116.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.063 | 201.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.064 | 67.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.068 | 54.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.069 | 38.8 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.071 | 67.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.074 | 54.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.077 | 67.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.081 | 349.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.083 | 310.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.083 | 201.5 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.086 | 274.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.090 | 67.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.093 | 268.6 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.094 | 219.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.095 | 54.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.103 | 310.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.104 | 271.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
117 | 12 | 12 | 0 | 0 | 0 |
12 | 117 | 12 | 0 | 0 | 0 |
12 | 12 | 117 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 8.7 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 58.4 | 0 | 0 |
0 | 0 | 0 | 0 | 58.4 | 0 |
0 | 0 | 0 | 0 | 0 | 58.4 |
Shear Modulus GV31 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH47 GPa |
Elastic Anisotropy1.67 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
19.71 | 0.00 | 0.00 |
0.00 | 19.71 | 0.00 |
0.00 | 0.00 | 19.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
356.28 | 0.00 | 0.00 |
0.00 | 356.28 | 0.00 |
0.00 | 0.00 | 356.28 |
Polycrystalline dielectric constant
εpoly∞
19.71
|
Polycrystalline dielectric constant
εpoly
356.28
|
Refractive Index n4.44 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.164 | 30.137 | 2.590 | 6.189 | |||
pack_evans_james | -4.164 | 30.139 | 0.287 | 3.399 | |||
vinet | -4.165 | 30.120 | 2.635 | 5.198 | |||
tait | -4.165 | 30.117 | 0.290 | 5.538 | |||
birch_euler | -4.164 | 30.134 | 0.325 | 0.408 | |||
pourier_tarantola | -4.166 | 30.113 | 0.050 | 2.451 | |||
birch_lagrange | -4.170 | 30.129 | 0.185 | 6.094 | |||
murnaghan | -4.163 | 30.169 | 0.280 | 3.269 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TlC (mp-567465) | 0.0000 | 2.107 | 2 |
ScBi (mp-570632) | 0.0000 | 0.000 | 2 |
GdP (mp-510401) | 0.0000 | 0.000 | 2 |
CsBr (mp-571222) | 0.0000 | 0.000 | 2 |
CuS (mp-1023128) | 0.0000 | 0.125 | 2 |
As (mp-10) | 0.0000 | 0.126 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Explore more synthesis descriptions for materials of composition PbSe.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Se |
Final Energy/Atom-4.1649 eV |
Corrected Energy-8.8018 eV
Uncorrected energy = -8.3298 eV
Composition-based energy adjustment (-0.472 eV/atom x 1.0 atoms) = -0.4720 eV
Corrected energy = -8.8018 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)