Final Magnetic Moment0.001 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-0.763 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. |
Density5.93 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 |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 235.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 244.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 280.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 130.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 48.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 228.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 235.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 253.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 260.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 195.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 93.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 160.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 70.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 257.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 280.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 210.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 162.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 46.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 116.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 187.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 228.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 253.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 271.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 93.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 97.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 228.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 32.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 160.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 257.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 146.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 162.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 228.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 235.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 97.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 130.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 176.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 320.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 260.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 253.1 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 260.8 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 235.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 176.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 280.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 70.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 48.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 116.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 176.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
148 | 42 | 31 | 0 | 0 | 0 |
42 | 135 | 52 | 0 | 0 | 0 |
31 | 52 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 51 | 0 |
0 | 0 | 0 | 0 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -2 | -0.9 | 0 | 0 | 0 |
-2 | 9.2 | -2.9 | 0 | 0 | 0 |
-0.9 | -2.9 | 8.4 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 19.7 | 0 |
0 | 0 | 0 | 0 | 0 | 20.4 |
Shear Modulus GV54 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR53 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH75 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4065 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4873 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4199 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4762 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5559 | 0.106 | 4 |
PrSi (mp-9968) | 0.0369 | 0.000 | 2 |
SmSi (mp-1025489) | 0.0841 | 0.000 | 2 |
GdSi (mp-601371) | 0.1098 | 0.000 | 2 |
LaSi (mp-1860) | 0.1231 | 0.012 | 2 |
CeSi (mp-21115) | 0.0352 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Si |
Final Energy/Atom-5.8590 eV |
Corrected Energy-46.8718 eV
-46.8718 eV = -46.8718 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)