Final Magnetic Moment6.781 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-0.636 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. |
Density6.83 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 117.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 140.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 174.3 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 151.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 102.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 234.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 167.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 223.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 223.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 334.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 279.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 279.1 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 279.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 55.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 167.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 174.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 167.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 334.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 167.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 117.1 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 234.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 334.9 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 55.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 111.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 334.9 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 279.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 117.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 279.1 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 55.8 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 223.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 279.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 102.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 234.2 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 223.3 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 279.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 151.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 167.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 117.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 174.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 167.5 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 174.3 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 234.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 174.3 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 117.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 279.1 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 223.3 |
Au (mp-81) | <1 1 0> | <0 1 0> | 223.3 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 117.1 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 55.8 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 279.1 |
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 |
---|---|---|---|
CeCu4Sn (mp-655580) | 0.6587 | 0.291 | 3 |
Eu(Ni5P3)2 (mp-705271) | 0.3072 | 0.002 | 3 |
Sr(Ni5P3)2 (mp-680220) | 0.2560 | 0.008 | 3 |
Sr(Ni5P3)2 (mp-16156) | 0.0778 | 0.004 | 3 |
Ba(Ni5P3)2 (mp-14765) | 0.1989 | 0.006 | 3 |
KSr2Cd2Sb3 (mp-866639) | 0.7351 | 0.000 | 4 |
Sn3Ru2 (mp-680677) | 0.6940 | 0.002 | 2 |
Ge3Ru2 (mp-706531) | 0.6964 | 0.003 | 2 |
Mg4Si3 (mp-1074396) | 0.6845 | 0.345 | 2 |
Mg3Si4 (mp-1075035) | 0.7114 | 0.167 | 2 |
Bi2O3 (mp-1080122) | 0.6731 | 0.145 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Ni_pv P |
Final Energy/Atom-6.5516 eV |
Corrected Energy-222.7553 eV
Uncorrected energy = -222.7553 eV
Corrected energy = -222.7553 eV
|
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)