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-0.376 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. |
Density7.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.331 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 176.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 249.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 299.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 183.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 282.1 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 244.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 249.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 199.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 141.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 317.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 282.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 199.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 211.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 317.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 282.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 305.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 317.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 61.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 176.3 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 305.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 282.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 246.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 176.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 317.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 282.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 141.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 244.3 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 305.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 176.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 35.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 176.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 349.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 299.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 244.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 49.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 141.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 199.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 299.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 305.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 211.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 183.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 176.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 149.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 246.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 244.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
379 | 128 | 128 | 0 | 0 | 0 |
128 | 379 | 128 | 0 | 0 | 0 |
128 | 128 | 379 | 0 | 0 | 0 |
0 | 0 | 0 | 123 | 0 | 0 |
0 | 0 | 0 | 0 | 123 | 0 |
0 | 0 | 0 | 0 | 0 | 123 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.2 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.2 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.2 | 0 | 0 | 0 |
0 | 0 | 0 | 8.1 | 0 | 0 |
0 | 0 | 0 | 0 | 8.1 | 0 |
0 | 0 | 0 | 0 | 0 | 8.1 |
Shear Modulus GV124 GPa |
Bulk Modulus KV212 GPa |
Shear Modulus GR124 GPa |
Bulk Modulus KR212 GPa |
Shear Modulus GVRH124 GPa |
Bulk Modulus KVRH212 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
45.94 | 0.00 | 0.00 |
0.00 | 45.94 | 0.00 |
0.00 | 0.00 | 45.94 |
Dielectric Tensor εij (total) |
||
---|---|---|
77.10 | 0.00 | 0.00 |
0.00 | 77.10 | 0.00 |
0.00 | 0.00 | 77.10 |
Polycrystalline dielectric constant
εpoly∞
45.94
|
Polycrystalline dielectric constant
εpoly
77.10
|
Refractive Index n6.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2RuAu (mp-978824) | 0.0000 | 0.053 | 3 |
LiErHg2 (mp-862618) | 0.0000 | 0.000 | 3 |
Pm2CuOs (mp-863668) | 0.0000 | 0.000 | 3 |
Dy2ZnIn (mp-865157) | 0.0000 | 0.000 | 3 |
TbMgAu2 (mp-866068) | 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 |
Si3Ru (mp-978509) | 0.0000 | 0.565 | 2 |
Li3Pu (mp-977299) | 0.0000 | 0.403 | 2 |
Li3Pr (mp-976321) | 0.0000 | 0.190 | 2 |
MnV3 (mp-864984) | 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: Nb_pv Al Fe_pv |
Final Energy/Atom-8.0725 eV |
Corrected Energy-32.2899 eV
-32.2899 eV = -32.2899 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)