Final Magnetic Moment7.439 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-0.639 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. |
Density7.53 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.
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 127.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 339.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 149.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 163.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 145.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 290.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 145.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 163.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 134.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 145.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 109.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 163.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 278.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 218.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 324.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 278.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 163.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 236.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 139.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 163.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 199.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 324.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 139.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 339.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 207.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 49.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 236.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 339.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 259.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 145.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 268.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 109.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 290.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 254.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 339.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 309.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 268.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 145.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 290.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 163.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 90.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 127.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 272.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 181.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
85 | 39 | 49 | 0 | 0 | 0 |
39 | 119 | 29 | 0 | 0 | 0 |
49 | 29 | 109 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.6 | -4.1 | -6.9 | 0 | 0 | 0 |
-4.1 | 10 | -0.8 | 0 | 0 | 0 |
-6.9 | -0.8 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 29.8 | 0 | 0 |
0 | 0 | 0 | 0 | 15.9 | 0 |
0 | 0 | 0 | 0 | 0 | 32.1 |
Shear Modulus GV39 GPa |
Bulk Modulus KV61 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH61 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3154 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.3184 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.3013 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3001 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.5240 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.3336 | 0.106 | 4 |
SmGa (mp-999177) | 0.0898 | 0.000 | 2 |
CeGa (mp-1018276) | 0.1264 | 0.000 | 2 |
GdGa (mp-917119) | 0.0235 | 0.000 | 2 |
NdGa (mp-1448) | 0.1228 | 0.000 | 2 |
TbGa (mp-11417) | 0.1385 | 0.000 | 2 |
Si (mp-1001113) | 0.7371 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Ga_d |
Final Energy/Atom-9.1912 eV |
Corrected Energy-36.7649 eV
-36.7649 eV = -36.7649 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)