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-0.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density10.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbRh |
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 MauguinPmma [51] |
Hall-P 2a 2a |
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) | <1 0 0> | <0 0 1> | 143.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 208.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 112.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 45.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 182.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 26.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 172.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 98.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 131.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 140.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 280.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 196.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 28.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 172.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 154.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 153.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 153.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 42.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 26.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 68.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 143.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 210.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 112.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 112.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 28.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 181.7 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 209.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 112.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 57.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 238.8 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 96.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 210.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 153.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 53.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 140.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 56.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 209.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 84.3 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 115.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 28.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 280.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 210.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 126.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 131.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 140.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
332 | 167 | 161 | 0 | 0 | 0 |
167 | 350 | 121 | 0 | 0 | 0 |
161 | 121 | 379 | 0 | 0 | 0 |
0 | 0 | 0 | -34 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -1.7 | -1.4 | 0 | 0 | 0 |
-1.7 | 3.8 | -0.5 | 0 | 0 | 0 |
-1.4 | -0.5 | 3.4 | 0 | 0 | 0 |
0 | 0 | 0 | -29.6 | 0 | 0 |
0 | 0 | 0 | 0 | 15.3 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV57 GPa |
Bulk Modulus KV218 GPa |
Shear Modulus GR191 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH124 GPa |
Bulk Modulus KVRH218 GPa |
Elastic Anisotropy-3.50 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.6505 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5300 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6098 | 0.193 | 4 |
TiPd (mp-980094) | 0.1603 | 0.002 | 2 |
Mg3Bi (mp-1039198) | 0.1517 | 0.138 | 2 |
Mg5Sn (mp-1094205) | 0.1435 | 0.072 | 2 |
Mg2Sn (mp-1094535) | 0.1535 | 0.142 | 2 |
Sr3Mg (mp-1094976) | 0.1536 | 0.107 | 2 |
Hg (mp-975272) | 0.4612 | 0.001 | 1 |
Tl (mp-972351) | 0.4803 | 0.000 | 1 |
Hg (mp-569360) | 0.4419 | 0.001 | 1 |
W (mp-1065340) | 0.4854 | 0.491 | 1 |
Cs (mp-1012110) | 0.4588 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Rh_pv |
Final Energy/Atom-9.1108 eV |
Corrected Energy-36.4431 eV
-36.4431 eV = -36.4431 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)