Final Magnetic Moment6.927 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.971 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKEuPSe4 |
Band Gap0.057 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 293.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 293.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 342.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 174.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 244.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 244.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 133.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 342.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 244.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 244.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 342.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 293.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 244.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 146.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 244.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 244.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 342.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 146.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 293.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 342.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 146.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 263.2 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 174.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 131.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 244.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 48.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 195.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 131.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 244.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 342.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 195.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 195.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 342.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 342.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 293.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 195.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 342.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 293.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 244.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 146.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 244.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 293.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 174.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 263.2 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 146.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 244.5 |
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 |
---|---|---|---|
K2ZnBr4 (mp-23495) | 0.3669 | 0.001 | 3 |
Ba2Ge2Se5 (mp-18335) | 0.3846 | 0.000 | 3 |
Eu2SiS4 (mp-22504) | 0.3850 | 0.000 | 3 |
Rb2FeI4 (mp-581600) | 0.3775 | 0.024 | 3 |
Ba2SiSe4 (mp-14447) | 0.3783 | 0.000 | 3 |
KPPbS4 (mp-638150) | 0.2567 | 0.000 | 4 |
KEuPSe4 (mp-10382) | 0.2692 | 0.000 | 4 |
EuTlPS4 (mp-657233) | 0.2747 | 0.000 | 4 |
KEuPS4 (mp-628735) | 0.1849 | 0.000 | 4 |
EuTlPS4 (mp-1096953) | 0.2502 | 0.000 | 4 |
Ga2I3 (mp-636675) | 0.6495 | 0.000 | 2 |
InI2 (mp-29312) | 0.6787 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.4838 | 0.010 | 2 |
GaI2 (mp-570738) | 0.7247 | 0.000 | 2 |
GaBr2 (mp-28384) | 0.6437 | 0.000 | 2 |
KBiS(ClO2)2 (mp-23645) | 0.6077 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.6572 | 0.000 | 5 |
K2BiPWO8 (mp-566769) | 0.6616 | 0.001 | 5 |
NaYPO4F (mp-10804) | 0.6612 | 0.003 | 5 |
NaErPO4F (mp-10935) | 0.6609 | 0.004 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu K_sv P Se |
Final Energy/Atom-5.3663 eV |
Corrected Energy-150.2567 eV
-150.2567 eV = -150.2567 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)