Final Magnetic Moment0.003 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-0.108 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. |
Density6.81 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 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.
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 325.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 292.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 235.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 206.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 107.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 251.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 323.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 232.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 324.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 88.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 232.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 292.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 107.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 139.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 97.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 292.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 294.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 107.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 324.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 232.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 265.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 325.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 294.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 251.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 353.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 323.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 179.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 294.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 232.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 139.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 88.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 324.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 287.7 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 186.0 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 294.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 294.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 279.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 251.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 279.0 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 265.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 323.7 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 203.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 235.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 323.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 179.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 216.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 179.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 324.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
143 | 81 | 84 | 0 | 0 | 0 |
81 | 155 | 72 | 0 | 0 | 0 |
84 | 72 | 162 | 0 | 0 | 0 |
0 | 0 | 0 | 38 | 0 | 0 |
0 | 0 | 0 | 0 | 43 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.9 | -4.2 | -4.3 | 0 | 0 | 0 |
-4.2 | 9.7 | -2.1 | 0 | 0 | 0 |
-4.3 | -2.1 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 26.7 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 36.6 |
Shear Modulus GV37 GPa |
Bulk Modulus KV104 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR104 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr3Co (mp-30619) | 0.2234 | 0.000 | 2 |
BePd3 (mp-13453) | 0.4504 | 0.000 | 2 |
Re3B (mp-15671) | 0.6386 | 0.000 | 2 |
Sr3Mg (mp-1094297) | 0.5607 | 0.063 | 2 |
Pu3Co (mp-510140) | 0.3886 | 0.791 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Fe_pv |
Final Energy/Atom-8.6366 eV |
Corrected Energy-69.0925 eV
-69.0925 eV = -69.0925 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)