Final Magnetic Moment0.009 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-0.630 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 268.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 238.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 208.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 238.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 268.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 221.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 327.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 238.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 268.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 327.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 147.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 67.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 270.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 238.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 238.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 208.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 357.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 208.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 67.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 238.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 208.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 135.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 295.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 238.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 221.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 73.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 297.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 122.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 268.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 238.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 238.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 208.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 119.1 |
Al (mp-134) | <1 0 0> | <0 1 1> | 147.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 238.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 327.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 357.4 |
TeO2 (mp-2125) | <1 1 0> | <0 1 1> | 295.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 238.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 139.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 122.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 268.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 67.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 295.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 208.5 |
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 |
---|---|---|---|
CeZnRh (mp-607738) | 0.1926 | 0.000 | 3 |
NdZnRh (mp-607721) | 0.0535 | 0.000 | 3 |
CeAlRu (mp-604008) | 0.3710 | 0.000 | 3 |
LaMgRh (mp-569186) | 0.2366 | 0.000 | 3 |
LaZnRh (mp-570525) | 0.1457 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.6082 | 0.000 | 4 |
Lu3Mn3Ga2Si (mp-568631) | 0.6106 | 0.072 | 4 |
Tm3Mn3Ga2Si (mp-570450) | 0.5962 | 0.090 | 4 |
Dy3Mn3Ga2Si (mp-21038) | 0.5996 | 0.122 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.4630 | 0.088 | 4 |
Mn2P (mp-571176) | 0.4996 | 0.000 | 2 |
Ti2P (mp-30218) | 0.4916 | 0.000 | 2 |
BaI2 (mp-568536) | 0.4939 | 0.006 | 2 |
CeSe2 (mp-1021484) | 0.4720 | 0.019 | 2 |
US2 (mp-2849) | 0.4788 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Zn Rh_pv |
Final Energy/Atom-5.0986 eV |
Corrected Energy-122.3660 eV
-122.3660 eV = -122.3660 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)