Final Magnetic Moment0.024 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-0.335 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.230 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. |
Density3.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnAs + Li3As |
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 MauguinP42/nmc [137] |
HallP 4n 2n 1n |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 219.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 144.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 303.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 287.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 140.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 168.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 236.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 240.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 354.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 287.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 287.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 210.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 280.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 135.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 320.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 320.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 254.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 140.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 168.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 202.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 48.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 152.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 240.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 118.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 84.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 185.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 270.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 48.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 240.1 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 253.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 253.3 |
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 |
---|---|---|---|
Li3MnP2 (mp-676295) | 0.0914 | 0.195 | 3 |
CeOF (mp-755074) | 0.0610 | 0.001 | 3 |
GdOF (mp-754349) | 0.0677 | 0.011 | 3 |
YOF (mp-10219) | 0.0902 | 0.009 | 3 |
LaOF (mp-7100) | 0.0586 | 0.000 | 3 |
PbF2 (mp-685150) | 0.3656 | 0.003 | 2 |
UO2 (mp-604467) | 0.4142 | 0.000 | 2 |
ThN2 (mp-1072204) | 0.4107 | 0.624 | 2 |
Mg2Ni (mp-1077177) | 0.4109 | 0.218 | 2 |
CeSe2 (mp-1080348) | 0.3963 | 0.014 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mn_pv As |
Final Energy/Atom-4.3690 eV |
Corrected Energy-52.4279 eV
-52.4279 eV = -52.4279 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)