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 / Atom0.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.187 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + Cu |
Band Gap0.982 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 MauguinPm3m [221] |
Hall-P 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.
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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] |
---|---|---|---|---|
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.000 | 164.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.000 | 72.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.002 | 218.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.004 | 123.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.005 | 75.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 0.005 | 126.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.006 | 164.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.007 | 185.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.008 | 131.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.008 | 203.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.010 | 72.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.013 | 14.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.016 | 164.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.020 | 25.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.022 | 100.8 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.023 | 75.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.024 | 61.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.026 | 218.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.028 | 185.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.032 | 185.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.032 | 131.0 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.033 | 75.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.034 | 61.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.036 | 131.0 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.040 | 247.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.042 | 25.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.054 | 185.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.056 | 72.8 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 0.061 | 288.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.062 | 131.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.062 | 185.2 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 0.065 | 164.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.065 | 160.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.066 | 261.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.068 | 82.3 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.068 | 164.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.069 | 164.6 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.069 | 100.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.071 | 131.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.072 | 334.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.072 | 302.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.073 | 82.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.078 | 116.4 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.080 | 267.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.081 | 75.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.082 | 164.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.083 | 185.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.085 | 25.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.085 | 61.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.085 | 164.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
240 | 54 | 54 | 0 | 0 | 0 |
54 | 240 | 54 | 0 | 0 | 0 |
54 | 54 | 240 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 4.5 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 4.5 | 0 | 0 | 0 |
0 | 0 | 0 | 52.1 | 0 | 0 |
0 | 0 | 0 | 0 | 52.1 | 0 |
0 | 0 | 0 | 0 | 0 | 52.1 |
Shear Modulus GV49 GPa |
Bulk Modulus KV116 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy3.68 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZnF6 (mp-1025509) | 0.0059 | 0.000 | 3 |
ZrFeF6 (mp-608332) | 0.0056 | 0.147 | 3 |
ZrCoF6 (mp-555491) | 0.0027 | 0.116 | 3 |
ZrTiF6 (mp-16548) | 0.0205 | 0.019 | 3 |
ZrFeF6 (mp-554971) | 0.0056 | 0.147 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6771 | 0.236 | 4 |
CdPd(CN)6 (mp-606650) | 0.6133 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.7024 | 0.307 | 4 |
TaF3 (mp-8338) | 0.0000 | 0.445 | 2 |
MoF3 (mp-554201) | 0.0000 | 0.015 | 2 |
SnI3 (mp-1067833) | 0.0000 | 0.164 | 2 |
Na3N (mp-2639) | 0.0000 | 0.267 | 2 |
NbF3 (mp-1795) | 0.0000 | 0.167 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv N |
Final Energy/Atom-4.8760 eV |
Corrected Energy-19.5039 eV
-19.5039 eV = -19.5039 eV (uncorrected energy)
|
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)