Final Magnetic Moment0.007 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 / Atom0.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.684 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. |
Density5.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeAs |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 0> | 116.8 |
C (mp-48) | <1 0 0> | <1 1 1> | 211.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 181.9 |
C (mp-48) | <1 1 0> | <1 0 0> | 67.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 67.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 292.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 112.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 112.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 281.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 116.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 202.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 126.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 330.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 198.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 169.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 112.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 292.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 292.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 337.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 350.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 337.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 211.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 292.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 111.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 126.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 330.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 126.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 359.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 202.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 307.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 155.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 195.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 155.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 292.2 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 247.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 155.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 231.5 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 292.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMg2Al (mp-1015814) | 0.2915 | 0.331 | 3 |
Cu2S (mp-553942) | 0.1932 | 0.238 | 2 |
TbHg2 (mp-1008754) | 0.2696 | 0.336 | 2 |
ErCd2 (mp-1063156) | 0.2603 | 0.426 | 2 |
Ti3Ga (mp-672250) | 0.0741 | 0.531 | 2 |
LuCd2 (mp-1008910) | 0.2625 | 0.405 | 2 |
Si (mp-34) | 0.4338 | 0.303 | 1 |
Zr (mp-1056376) | 0.0594 | 0.362 | 1 |
Mg (mp-1055956) | 0.0633 | 0.233 | 1 |
U (mp-1076920) | 0.1758 | 0.385 | 1 |
Fe (mp-1096950) | 0.2917 | 0.476 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Fe_pv As |
Final Energy/Atom-4.7703 eV |
Corrected Energy-28.6217 eV
Uncorrected energy = -28.6217 eV
Corrected energy = -28.6217 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)