Final Magnetic Moment0.213 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.580 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. |
Density10.37 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 78.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 181.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 276.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 234.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 296.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 78.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 276.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 280.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 276.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 204.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 253.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 253.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 253.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 140.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 265.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 118.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 51.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 78.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 187.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 214.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 343.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 280.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 234.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 276.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 280.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 315.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 78.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 253.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 171.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 171.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 253.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 204.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 181.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 153.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
192 | 83 | 81 | 0 | 0 | 0 |
83 | 192 | 81 | 0 | 0 | 0 |
81 | 81 | 142 | 0 | 0 | 0 |
0 | 0 | 0 | 60 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.3 | -1.8 | -3.1 | 0 | 0 | 0 |
-1.8 | 7.3 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 10.6 | 0 | 0 | 0 |
0 | 0 | 0 | 16.7 | 0 | 0 |
0 | 0 | 0 | 0 | 16.7 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Shear Modulus GV54 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR52 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrCuSb2 (mp-19848) | 0.1181 | 0.000 | 3 |
TbCuSb2 (mp-22485) | 0.0805 | 0.000 | 3 |
TmCuSb2 (mp-1079294) | 0.1478 | 0.000 | 3 |
NdCuSb2 (mp-20020) | 0.1097 | 0.000 | 3 |
SmCuSb2 (mp-1080116) | 0.1015 | 0.000 | 3 |
KEu(CuTe2)2 (mp-624928) | 0.5762 | 0.017 | 4 |
U2Cu2As3O (mp-572929) | 0.5968 | 0.018 | 4 |
ThAgPO (mp-1079993) | 0.6573 | 0.010 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Ni_pv As |
Final Energy/Atom-7.1771 eV |
Corrected Energy-57.4167 eV
-57.4167 eV = -57.4167 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)