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-0.828 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. |
Density7.51 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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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) | <1 0 0> | <0 0 1> | 223.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 162.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 142.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 86.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 129.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 276.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 142.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 216.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 190.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 186.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 211.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 276.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 292.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 259.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 244.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 310.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 211.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 180.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 325.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 190.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 60.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 237.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 195.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 309.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 129.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 309.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 160.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 211.5 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 129.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 216.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 129.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 190.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 129.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 325.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 259.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 134.0 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 341.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 120.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 180.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 89.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 134.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 244.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 160.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 120.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 309.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 42 | 70 | 0 | 0 | 0 |
42 | 204 | 27 | 0 | 0 | 0 |
70 | 27 | 179 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -1.2 | -2.8 | 0 | 0 | 0 |
-1.2 | 5.2 | -0.3 | 0 | 0 | 0 |
-2.8 | -0.3 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 21.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV69 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR92 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy0.52 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3434 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4514 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4015 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3870 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.7380 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4706 | 0.106 | 4 |
ErSi (mp-378) | 0.0258 | 0.000 | 2 |
YSi (mp-9972) | 0.0338 | 0.000 | 2 |
TmSi (mp-1066975) | 0.0539 | 0.000 | 2 |
LuSi (mp-1001612) | 0.0807 | 0.000 | 2 |
DySi (mp-2620) | 0.0234 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Si |
Final Energy/Atom-5.8312 eV |
Corrected Energy-23.3246 eV
-23.3246 eV = -23.3246 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)