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-0.286 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. |
Density6.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.130 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.
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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 | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 239.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 59.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 84.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 253.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 299.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 103.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 179.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 239.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 299.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 299.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 253.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 299.0 |
BN (mp-984) | <1 1 0> | <1 1 0> | 169.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 299.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 84.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 253.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 253.7 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 253.7 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 59.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 84.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 253.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 239.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 299.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 119.6 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 169.2 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 299.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 59.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 239.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 299.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 84.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 253.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 299.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 103.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 253.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 239.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 103.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 299.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 299.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 59.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 253.7 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 299.0 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 253.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 299.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 299.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 299.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 169.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 14 | 14 | 0 | 0 | 0 |
14 | 39 | 14 | 0 | 0 | 0 |
14 | 14 | 39 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.2 | -8.8 | -8.8 | 0 | 0 | 0 |
-8.8 | 32.2 | -8.8 | 0 | 0 | 0 |
-8.8 | -8.8 | 32.2 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Shear Modulus GV17 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
74.53 | 0.00 | -0.00 |
0.00 | 74.53 | -0.00 |
-0.00 | -0.00 | 74.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
307.68 | 0.00 | -0.00 |
0.00 | 307.68 | -0.00 |
-0.00 | -0.00 | 307.68 |
Polycrystalline dielectric constant
εpoly∞
74.53
|
Polycrystalline dielectric constant
εpoly
307.68
|
Refractive Index n8.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YHoAg2 (mp-979425) | 0.0000 | 0.000 | 3 |
NdMgTl2 (mp-975184) | 0.0000 | 0.045 | 3 |
LiPm2Al (mp-861948) | 0.0000 | 0.000 | 3 |
LuGaRh2 (mp-865609) | 0.0000 | 0.000 | 3 |
Tb2IrRh (mp-867282) | 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 |
Tl3Zn (mp-981380) | 0.0000 | 0.131 | 2 |
TmO3 (mp-979074) | 0.0000 | 0.559 | 2 |
SnBi3 (mp-978882) | 0.0000 | 0.107 | 2 |
SnAs3 (mp-978881) | 0.0000 | 0.392 | 2 |
V3Ru (mp-865382) | 0.0000 | 0.000 | 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: Na_pv Tl_d Bi |
Final Energy/Atom-2.5108 eV |
Corrected Energy-10.0432 eV
-10.0432 eV = -10.0432 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)