Final Magnetic Moment0.001 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-2.105 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. |
Density2.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.145 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 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] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.000 | 291.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.001 | 224.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.001 | 183.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.001 | 224.4 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.001 | 224.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 45.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.002 | 32.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.007 | 259.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.008 | 129.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.009 | 168.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.009 | 224.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.009 | 162.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.010 | 45.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.010 | 320.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.010 | 32.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.013 | 259.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.016 | 226.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.016 | 168.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.018 | 64.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.020 | 64.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.021 | 162.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.023 | 194.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.024 | 226.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.025 | 336.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.025 | 291.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.026 | 32.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.027 | 183.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.027 | 274.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.028 | 226.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.028 | 183.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.028 | 336.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 0.029 | 320.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.029 | 320.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.030 | 291.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.031 | 162.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.032 | 224.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.033 | 137.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.033 | 280.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.034 | 91.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.038 | 45.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.040 | 64.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.043 | 320.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.044 | 259.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.046 | 274.9 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.050 | 356.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.053 | 45.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.053 | 97.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.055 | 320.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.055 | 224.4 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.056 | 259.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
46 | 11 | 11 | 0 | 0 | 0 |
11 | 46 | 11 | 0 | 0 | 0 |
11 | 11 | 46 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.6 | -4.4 | -4.4 | 0 | 0 | 0 |
-4.4 | 23.6 | -4.4 | 0 | 0 | 0 |
-4.4 | -4.4 | 23.6 | 0 | 0 | 0 |
0 | 0 | 0 | 81.3 | 0 | 0 |
0 | 0 | 0 | 0 | 81.3 | 0 |
0 | 0 | 0 | 0 | 0 | 81.3 |
Shear Modulus GV15 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.24 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.49 | 0.00 | 0.00 |
0.00 | 2.49 | 0.00 |
0.00 | 0.00 | 2.49 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.53 | 0.00 | 0.00 |
0.00 | 6.53 | 0.00 |
0.00 | 0.00 | 6.53 |
Polycrystalline dielectric constant
εpoly∞
2.49
|
Polycrystalline dielectric constant
εpoly
6.53
|
Refractive Index n1.58 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.388 | 23.136 | 1.324 | 6.785 | |||
pack_evans_james | -3.388 | 23.138 | 0.147 | 3.598 | |||
vinet | -3.389 | 23.121 | 1.350 | 5.512 | |||
tait | -3.388 | 23.120 | 0.148 | 5.748 | |||
birch_euler | -3.388 | 23.133 | 0.166 | 0.611 | |||
pourier_tarantola | -3.389 | 23.115 | 0.026 | 2.651 | |||
birch_lagrange | -3.391 | 23.130 | 0.096 | 6.254 | |||
murnaghan | -3.388 | 23.163 | 0.143 | 3.455 |
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 |
MgSe (mp-10760) | 0.0000 | 0.014 | 2 |
DyAs (mp-2627) | 0.0000 | 0.000 | 2 |
PuAs (mp-2548) | 0.0000 | 0.000 | 2 |
ScS (mp-1476) | 0.0000 | 0.000 | 2 |
PaAs (mp-15694) | 0.0000 | 0.000 | 2 |
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 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Explore more synthesis descriptions for materials of composition NaCl.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cl |
Final Energy/Atom-3.3881 eV |
Corrected Energy-7.3902 eV
Uncorrected energy = -6.7762 eV
Composition-based energy adjustment (-0.614 eV/atom x 1.0 atoms) = -0.6140 eV
Corrected energy = -7.3902 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)