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-0.270 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. |
Density7.08 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 MauguinImma [74] |
Hall-I 2b 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 70.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 52.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 289.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 187.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 46.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 211.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 52.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 327.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 211.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 141.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 253.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 280.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 327.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 253.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 327.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 211.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 316.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 199.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 316.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 168.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 211.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 233.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 263.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 158.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 233.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 199.1 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 211.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 211.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 327.3 |
Al (mp-134) | <1 1 0> | <0 1 0> | 211.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 316.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 298.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 193.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 327.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 327.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 298.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 52.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 211.1 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 233.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 289.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 233.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 280.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 8 | 6 | 0 | 0 | 0 |
8 | 14 | 9 | 0 | 0 | 0 |
6 | 9 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
73.6 | -37.2 | -8 | 0 | 0 | 0 |
-37.2 | 121.8 | -45.7 | 0 | 0 | 0 |
-8 | -45.7 | 80.7 | 0 | 0 | 0 |
0 | 0 | 0 | 98.2 | 0 | 0 |
0 | 0 | 0 | 0 | 202.7 | 0 |
0 | 0 | 0 | 0 | 0 | 191 |
Shear Modulus GV6 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR11 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy0.78 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScSiPt (mp-9225) | 0.2059 | 0.000 | 3 |
ErNiSn (mp-622620) | 0.3685 | 0.000 | 3 |
LuGePt (mp-13580) | 0.3636 | 0.000 | 3 |
ScGePt (mp-1095253) | 0.3390 | 0.000 | 3 |
YGePt (mp-1095607) | 0.3551 | 0.000 | 3 |
YbAg2 (mp-568559) | 0.3861 | 0.000 | 2 |
KHg2 (mp-30717) | 0.2539 | 0.000 | 2 |
CaAg2 (mp-13270) | 0.2350 | 0.000 | 2 |
EuAg2 (mp-1436) | 0.3559 | 0.000 | 2 |
PuCu2 (mp-1025032) | 0.3553 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Hg |
Final Energy/Atom-0.7989 eV |
Corrected Energy-4.7931 eV
-4.7931 eV = -4.7931 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)