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-0.710 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. |
Density15.01 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 |
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] |
---|---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.000 | 165.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 286.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.005 | 269.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.009 | 269.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.009 | 220.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.015 | 63.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.020 | 63.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.023 | 165.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.025 | 134.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.029 | 95.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.042 | 179.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.044 | 220.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.048 | 63.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.049 | 165.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.051 | 159.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.053 | 31.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.054 | 286.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.066 | 159.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.070 | 314.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.072 | 286.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.088 | 63.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.128 | 220.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.159 | 190.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.159 | 90.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.160 | 314.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.185 | 314.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.190 | 269.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.198 | 222.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.221 | 254.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.242 | 159.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.244 | 318.0 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.268 | 220.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.274 | 179.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.294 | 159.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.299 | 286.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.309 | 286.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.311 | 222.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.322 | 286.2 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.330 | 55.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.336 | 254.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.338 | 45.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.359 | 31.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.392 | 318.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.393 | 254.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.409 | 314.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.425 | 330.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.429 | 159.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.442 | 254.4 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.459 | 45.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.460 | 95.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
469 | 126 | 126 | 0 | 0 | 0 |
126 | 469 | 126 | 0 | 0 | 0 |
126 | 126 | 469 | 0 | 0 | 0 |
0 | 0 | 0 | 101 | 0 | 0 |
0 | 0 | 0 | 0 | 101 | 0 |
0 | 0 | 0 | 0 | 0 | 101 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2.4 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.9 | 0 | 0 |
0 | 0 | 0 | 0 | 9.9 | 0 |
0 | 0 | 0 | 0 | 0 | 9.9 |
Shear Modulus GV129 GPa |
Bulk Modulus KV240 GPa |
Shear Modulus GR121 GPa |
Bulk Modulus KR240 GPa |
Shear Modulus GVRH125 GPa |
Bulk Modulus KVRH240 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Yb2CdHg (mp-979968) | 0.0000 | 0.004 | 3 |
Na2TlSb (mp-866132) | 0.0000 | 0.000 | 3 |
Lu2ZnTc (mp-865917) | 0.0000 | 0.061 | 3 |
MgTaOs2 (mp-866071) | 0.0000 | 0.000 | 3 |
ThSnAu2 (mp-866174) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
InSb3 (mp-975512) | 0.0000 | 0.245 | 2 |
Rb3Tm (mp-974748) | 0.0000 | 0.626 | 2 |
Rb3Sm (mp-974816) | 0.0000 | 0.630 | 2 |
SmAg3 (mp-862736) | 0.0000 | 0.034 | 2 |
Rb3Ho (mp-974962) | 0.0000 | 0.641 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Ir Pt |
Final Energy/Atom-6.3067 eV |
Corrected Energy-25.2270 eV
-25.2270 eV = -25.2270 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)