Final Magnetic Moment0.003 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-0.833 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. |
Density6.25 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 ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 316.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 249.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 166.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 299.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 149.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 316.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 349.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 249.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 349.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 281.8 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 282.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 83.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 93.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 33.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 93.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 83.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 116.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 83.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 249.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 216.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 16.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 93.9 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 281.8 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 200.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 216.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 282.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 282.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 83.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 316.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 316.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 16.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 116.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 349.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 187.8 |
BN (mp-984) | <1 0 0> | <0 1 0> | 99.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 349.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 282.9 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 249.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 233.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 282.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 16.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 286.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 132.0 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 33.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 281.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 233.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 281.8 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 233.0 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 99.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdSi2Ni (mp-3734) | 0.0612 | 0.000 | 3 |
SmSi2Ni (mp-1025420) | 0.0576 | 0.000 | 3 |
ThSi2Ni (mp-1025413) | 0.0767 | 0.000 | 3 |
PrSi2Ni (mp-5493) | 0.0968 | 0.000 | 3 |
PrSi2Rh (mp-1079815) | 0.0586 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si Ni_pv |
Final Energy/Atom-6.4730 eV |
Corrected Energy-51.5004 eV
Uncorrected energy = -51.7844 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -51.5004 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)