Final Magnetic Moment0.984 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-1.734 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. |
Density4.14 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 168.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 274.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 325.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 325.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 136.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 316.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 211.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 136.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 105.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 337.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 205.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 274.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 273.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 337.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 337.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 337.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 63.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 114.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 205.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 325.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 147.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 316.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 189.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 147.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 84.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 65.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 189.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 105.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 274.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 147.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 232.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 63.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 63.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 274.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 274.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 337.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | -4 | 38 | -29 | 0 | 0 |
-4 | 82 | 38 | 29 | 0 | 0 |
38 | 38 | 122 | 0 | 0 | 0 |
-29 | 29 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | -29 |
0 | 0 | 0 | 0 | -29 | 43 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.5 | 0.6 | -5.7 | 7.8 | 0 | 0 |
0.6 | 17.5 | -5.7 | -7.8 | 0 | 0 |
-5.7 | -5.7 | 11.7 | 0 | 0 | 0 |
7.8 | -7.8 | 0 | 23.2 | 0 | 0 |
0 | 0 | 0 | 0 | 23.2 | 15.7 |
0 | 0 | 0 | 0 | 15.7 | 33.8 |
Shear Modulus GV48 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR39 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy2.75 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgPdF6 (mp-7921) | 0.0705 | 0.000 | 3 |
LiBiF6 (mp-27419) | 0.0409 | 0.000 | 3 |
NiRhF6 (mp-621721) | 0.0812 | 0.000 | 3 |
CoPtF6 (mp-556810) | 0.0513 | 0.000 | 3 |
ZnPbF6 (mp-13610) | 0.0850 | 0.000 | 3 |
Cs2LiAl3F12 (mp-13634) | 0.6418 | 0.000 | 4 |
AlH3 (mp-23933) | 0.0797 | 0.009 | 2 |
MoF3 (mp-557539) | 0.0549 | 0.000 | 2 |
MoF3 (mp-639100) | 0.1484 | 0.000 | 2 |
PdF3 (mp-13679) | 0.1286 | 0.000 | 2 |
TeO3 (mp-2552) | 0.1022 | 0.020 | 2 |
TiTlWO5F (mp-690560) | 0.7319 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv F |
Final Energy/Atom-3.7034 eV |
Corrected Energy-37.4810 eV
Uncorrected energy = -29.6270 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -37.4810 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)