Final Magnetic Moment0.100 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.203 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. |
Density8.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoAs + Fe |
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 MauguinPmm2 [25] |
HallP 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 260.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 281.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 129.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 124.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 111.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 237.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 324.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 297.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 290.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 324.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 111.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 260.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 264.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 151.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 259.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 334.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 151.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 111.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 260.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 334.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 330.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 108.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 297.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 290.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 249.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 216.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 74.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 145.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 148.7 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 258.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 260.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 111.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 108.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 237.8 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 217.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 223.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 260.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 21.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 108.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 111.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 187.1 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnNiP (mp-975423) | 0.1251 | 0.000 | 3 |
CrNiAs (mp-4989) | 0.1860 | 0.000 | 3 |
NiAsPd (mp-1079440) | 0.0818 | 0.012 | 3 |
FeNiP (mp-1080653) | 0.1054 | 0.014 | 3 |
NiPPd (mp-1087499) | 0.0777 | 0.023 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.3112 | 0.000 | 4 |
Mg3Al9FeSi5 (mp-7062) | 0.5358 | 0.006 | 4 |
LiYb2InGe2 (mp-977355) | 0.5442 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.5409 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.4530 | 0.088 | 4 |
Fe2P (mp-778) | 0.1737 | 0.000 | 2 |
BaCl2 (mp-567680) | 0.2807 | 0.030 | 2 |
Co2P (mp-13446) | 0.1380 | 0.022 | 2 |
TiO2 (mp-1079207) | 0.2099 | 0.326 | 2 |
Co2As (mp-1079254) | 0.1010 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Co As |
Final Energy/Atom-6.7433 eV |
Corrected Energy-121.3791 eV
-121.3791 eV = -121.3791 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)