Final Magnetic Moment0.000 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-0.544 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. |
Density6.33 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 162.9 |
C (mp-48) | <1 1 1> | <0 1 0> | 296.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 127.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 127.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 228.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 173.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 115.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 169.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 211.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 275.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 169.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 286.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 183.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 169.4 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 338.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 190.6 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 173.9 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 190.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 157.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 269.8 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 173.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 228.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 228.8 |
C (mp-48) | <1 0 0> | <0 1 0> | 232.9 |
C (mp-48) | <1 0 1> | <0 1 0> | 254.1 |
C (mp-48) | <1 1 0> | <0 1 1> | 289.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 232.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 275.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 275.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 304.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 190.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 254.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 275.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 148.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 211.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 115.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 190.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 286.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 296.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 244.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 105.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 244.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 235.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 296.5 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 232.9 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 289.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 105.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 269.8 |
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 |
---|---|---|---|
Hf2NiP (mp-5918) | 0.6322 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5570 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5878 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.5777 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.2425 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.5392 | 0.106 | 4 |
SrAg (mp-30355) | 0.1627 | 0.000 | 2 |
SrAg (mp-568716) | 0.1601 | 0.000 | 2 |
SrPd (mp-999143) | 0.1351 | 0.000 | 2 |
YNi (mp-1364) | 0.1924 | 0.000 | 2 |
BaAg (mp-11840) | 0.2212 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Pd |
Final Energy/Atom-4.0931 eV |
Corrected Energy-16.3722 eV
-16.3722 eV = -16.3722 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)