Final Magnetic Moment2.000 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-1.622 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. |
Density6.14 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 163.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 303.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.003 | 303.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.004 | 163.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.004 | 303.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.004 | 93.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.004 | 279.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.007 | 209.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.008 | 23.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.008 | 279.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.012 | 139.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.012 | 300.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.012 | 93.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.014 | 279.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.014 | 326.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.014 | 225.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.015 | 150.0 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.020 | 150.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.020 | 209.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.021 | 235.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.022 | 225.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.022 | 70.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.022 | 209.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.024 | 23.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.024 | 209.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.025 | 150.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.026 | 163.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.026 | 279.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.027 | 264.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.027 | 279.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.027 | 303.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.028 | 150.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.028 | 116.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.031 | 303.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.035 | 70.0 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.036 | 279.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.043 | 300.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.043 | 349.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.045 | 75.0 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.054 | 373.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.054 | 373.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.055 | 70.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.055 | 303.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.056 | 23.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.056 | 303.2 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.058 | 303.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.061 | 373.1 |
CaCO3 (mp-3953) | <1 0 0> | <1 1 1> | 0.064 | 264.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.065 | 373.1 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.066 | 235.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 11 | 35 | -17 | 4 | 0 |
11 | 54 | 35 | 17 | -4 | 0 |
35 | 35 | 74 | 0 | 0 | 0 |
-17 | 17 | 0 | 36 | 0 | -4 |
4 | -4 | 0 | 0 | 36 | -17 |
0 | 0 | 0 | -4 | -17 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
35.8 | -2.9 | -15.9 | 18.5 | -4.7 | 0 |
-2.9 | 35.8 | -15.9 | -18.5 | 4.7 | 0 |
-15.9 | -15.9 | 29 | 0 | 0 | 0 |
18.5 | -18.5 | 0 | 46.2 | 0 | 9.3 |
-4.7 | 4.7 | 0 | 0 | 46.2 | 37 |
0 | 0 | 0 | 9.3 | 37 | 77.5 |
Shear Modulus GV26 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy4.16 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdPtF6 (mp-5858) | 0.1504 | 0.000 | 3 |
CdPdF6 (mp-13984) | 0.1801 | 0.000 | 3 |
CdRhF6 (mp-15638) | 0.1913 | 0.000 | 3 |
LiAuF6 (mp-1079483) | 0.1842 | 0.000 | 3 |
LiPtF6 (mp-1095099) | 0.1759 | 0.000 | 3 |
Cs2LiAl3F12 (mp-13634) | 0.6503 | 0.000 | 4 |
RuF3 (mp-1080618) | 0.2617 | 0.000 | 2 |
IrF3 (mp-2437) | 0.2833 | 0.000 | 2 |
Zr3O (mp-14024) | 0.2781 | 0.000 | 2 |
NiF3 (mp-614777) | 0.2281 | 0.082 | 2 |
RhF3 (mp-2068) | 0.2744 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd Pt F |
Final Energy/Atom-4.0933 eV |
Corrected Energy-32.7465 eV
-32.7465 eV = -32.7465 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)