Final Magnetic Moment1.145 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 / Atom-0.206 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.138 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 ToFe2P + 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 357.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 297.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 357.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 272.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 168.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 277.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 272.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 357.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 317.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 112.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 272.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 317.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 238.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 158.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 119.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 277.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 158.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 272.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 317.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 112.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 336.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 79.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 317.5 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 280.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 99.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 357.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 168.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 317.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 280.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 168.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 119.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 280.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 336.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 224.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 317.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 168.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 357.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 119.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 336.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 168.4 |
BN (mp-984) | <1 1 1> | <1 1 1> | 99.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 277.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 280.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 280.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 280.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrMnSi (mp-22227) | 0.6792 | 0.018 | 3 |
EuTl2Pd (mp-3891) | 0.6887 | 0.000 | 3 |
NbCoTe2 (mp-571471) | 0.6454 | 0.000 | 3 |
USeS (mp-19924) | 0.6404 | 0.000 | 3 |
Fe2NiP (mp-571370) | 0.1840 | 0.000 | 3 |
Zr3P (mp-22447) | 0.3491 | 0.000 | 2 |
Hf3P (mp-504812) | 0.3556 | 0.000 | 2 |
Cr3P (mp-7806) | 0.2711 | 0.000 | 2 |
Ni3P (mp-2296) | 0.3203 | 0.000 | 2 |
Mn3P (mp-19884) | 0.2306 | 0.026 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv P |
Final Energy/Atom-7.9112 eV |
Corrected Energy-126.5789 eV
-126.5789 eV = -126.5789 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)