Final Magnetic Moment5.000 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-1.568 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. |
Density5.92 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†
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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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 1 1> | 0.007 | 279.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.007 | 236.0 |
Al (mp-134) | <1 1 0> | <0 1 1> | 0.007 | 69.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 0.007 | 139.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 0.008 | 209.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.009 | 134.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.011 | 279.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.014 | 334.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.014 | 236.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 0.015 | 139.5 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.017 | 279.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 0.019 | 69.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.023 | 139.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 0.028 | 139.5 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.030 | 297.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 0.031 | 223.2 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 0.033 | 139.5 |
Ge (mp-32) | <1 1 0> | <0 1 1> | 0.034 | 139.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.035 | 177.0 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 1> | 0.038 | 209.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.042 | 297.5 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.045 | 260.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.045 | 260.3 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.050 | 151.2 |
SiC (mp-8062) | <1 1 1> | <0 1 0> | 0.051 | 297.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.051 | 236.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.053 | 69.7 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.053 | 186.0 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.053 | 139.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.054 | 177.0 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.056 | 148.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.058 | 297.5 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 0.059 | 69.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 0.060 | 139.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.060 | 223.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.061 | 118.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 1> | 0.065 | 279.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.067 | 279.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.067 | 236.0 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 0.068 | 209.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.068 | 236.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 0.068 | 279.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.075 | 236.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.075 | 118.0 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.078 | 297.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 0.081 | 139.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 0.087 | 279.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 0.089 | 186.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.090 | 186.0 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.101 | 297.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
49 | 4 | 17 | 0 | 0 | 0 |
4 | 5 | 11 | 0 | 0 | 0 |
17 | 11 | 50 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.4 | -5.3 | -7 | 0 | 0 | 0 |
-5.3 | 398.5 | -85.2 | 0 | 0 | 0 |
-7 | -85.2 | 41.2 | 0 | 0 | 0 |
0 | 0 | 0 | 1732.1 | 0 | 0 |
0 | 0 | 0 | 0 | 61.9 | 0 |
0 | 0 | 0 | 0 | 0 | 2630 |
Shear Modulus GV8 GPa |
Bulk Modulus KV19 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy41.13 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaThBr6 (mp-29015) | 0.4874 | 0.053 | 3 |
SrThBr6 (mp-29016) | 0.5651 | 0.045 | 3 |
BaThBr6 (mp-570615) | 0.5315 | 0.061 | 3 |
Th(TeI)2 (mp-542180) | 0.7191 | 0.000 | 3 |
NdBr3 (mp-27975) | 0.1504 | 0.000 | 2 |
SmBr3 (mp-27976) | 0.1063 | 0.000 | 2 |
LaI3 (mp-27979) | 0.1701 | 0.000 | 2 |
DyCl3 (mp-28448) | 0.1723 | 0.000 | 2 |
NpBr3 (mp-567519) | 0.1786 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Br |
Final Energy/Atom-6.3628 eV |
Corrected Energy-50.9028 eV
-50.9028 eV = -50.9028 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)