Final Magnetic Moment22.823 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-1.711 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeAs + Sr(FeAs)2 + NdAs + Nd2O3 + 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 120.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 125.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 120.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 240.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 250.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 190.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 226.8 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 254.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 174.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.4 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 120.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 250.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 174.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 174.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 101.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 240.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 158.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 261.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 261.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 261.7 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 120.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 174.5 |
SiC (mp-7631) | <1 0 1> | <0 1 -1> | 145.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 240.2 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 250.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 127.4 |
MgO (mp-1265) | <1 1 1> | <1 0 1> | 125.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 127.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 202.1 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 250.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 127.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 240.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 174.5 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 125.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 202.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 -1> | 158.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 261.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 250.9 |
C (mp-66) | <1 0 0> | <1 1 0> | 127.4 |
Mg (mp-153) | <1 0 1> | <1 -1 1> | 190.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 202.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 240.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 127.4 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 120.1 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 250.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 261.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 261.7 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 240.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 125.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 174.5 |
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 |
---|---|---|---|
SbClO (mp-989196) | 0.5599 | 0.045 | 3 |
CsMnAs (mp-505016) | 0.5336 | 0.012 | 3 |
CaHBr (mp-24422) | 0.5133 | 0.000 | 3 |
PbIF (mp-22969) | 0.5483 | 0.021 | 3 |
NdBrO (mp-23068) | 0.5621 | 0.000 | 3 |
SmFeAsO (mp-1078897) | 0.2767 | 0.182 | 4 |
NdMnAsO (mp-25016) | 0.2567 | 0.053 | 4 |
NdFeAsO (mp-622621) | 0.2725 | 0.162 | 4 |
YZnAsO (mp-546011) | 0.2741 | 0.000 | 4 |
LaZnSbO (mp-12515) | 0.2728 | 0.000 | 4 |
ZnSe (mp-569679) | 0.5817 | 0.160 | 2 |
CoSe (mp-604908) | 0.5594 | 0.010 | 2 |
FeS (mp-505531) | 0.5521 | 0.000 | 2 |
FeSe (mp-20311) | 0.5285 | 0.000 | 2 |
TiSe (mp-13152) | 0.6041 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.3004 | 0.977 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.3991 | 0.101 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.1004 | 0.210 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.4359 | 0.007 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.3023 | 1.064 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Sr_sv Nd_3 Fe_pv As O |
Final Energy/Atom-6.4355 eV |
Corrected Energy-350.1279 eV
-350.1279 eV = -308.9044 eV (uncorrected energy) - 32.7960 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
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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)