Final Magnetic Moment14.000 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-1.985 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. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.007 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 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.
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 1> | <0 1 0> | 223.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 223.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 278.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 223.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 278.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 223.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 334.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 167.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 237.0 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 223.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 316.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 316.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 223.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 278.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 334.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 223.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 192.8 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 316.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 223.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 111.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 111.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 167.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 167.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 279.8 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 223.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 278.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 223.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 223.0 |
BN (mp-984) | <1 0 1> | <0 1 0> | 223.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 316.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 111.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 111.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 223.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 316.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 223.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 223.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 223.0 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 316.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 223.0 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 278.8 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 223.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 223.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 334.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 316.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 167.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 192.8 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 223.0 |
C (mp-66) | <1 0 0> | <0 1 1> | 316.0 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 223.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2WS4 (mp-753968) | 0.7126 | 0.048 | 3 |
Ca(BiO2)2 (mvc-6520) | 0.6274 | 0.109 | 3 |
Zn(AgO2)2 (mvc-6056) | 0.6935 | 0.167 | 3 |
Mg(AgO2)2 (mvc-6082) | 0.6597 | 0.134 | 3 |
Ca(AgO2)2 (mvc-6084) | 0.6881 | 0.148 | 3 |
CsNd2CuSe4 (mp-862772) | 0.0507 | 0.000 | 4 |
CsLa2CuSe4 (mp-505815) | 0.0906 | 0.000 | 4 |
CsSm2CuSe4 (mp-16445) | 0.0881 | 0.000 | 4 |
RbNd2CuS4 (mp-10834) | 0.0815 | 0.000 | 4 |
RbSm2CuS4 (mp-10835) | 0.0429 | 0.000 | 4 |
Al2O3 (mp-642363) | 0.7402 | 0.280 | 2 |
Ga2O3 (mp-13134) | 0.7197 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.7384 | 0.704 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Gd Cu_pv S |
Final Energy/Atom-7.8758 eV |
Corrected Energy-130.0375 eV
Uncorrected energy = -126.0135 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -130.0375 eV
|
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)