Final Magnetic Moment0.902 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-2.936 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density4.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiF5 + MgF2 + BiF3 |
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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 218.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 328.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 242.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 300.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 328.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 218.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 191.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 256.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 140.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 242.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 300.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 355.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 109.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 328.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 328.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 328.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 242.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 140.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 109.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 161.6 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 242.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 328.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 109.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
47 | -5 | 12 | -18 | 4 | 0 |
-5 | 47 | 12 | 18 | -4 | 0 |
12 | 12 | 46 | 0 | 0 | 0 |
-18 | 18 | 0 | 34 | 0 | -4 |
4 | -4 | 0 | 0 | 34 | -18 |
0 | 0 | 0 | -4 | -18 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.3 | -1.3 | -7.7 | 17 | -3.3 | 0 |
-1.3 | 30.3 | -7.7 | -17 | 3.3 | 0 |
-7.7 | -7.7 | 25.9 | 0 | 0 | 0 |
17 | -17 | 0 | 48.4 | 0 | 6.6 |
-3.3 | 3.3 | 0 | 0 | 48.4 | 34 |
0 | 0 | 0 | 6.6 | 34 | 63.2 |
Shear Modulus GV27 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR19 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy3.02 |
Poisson's Ratio0.09 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrPdF6 (mp-9056) | 0.0658 | 0.008 | 3 |
MnZnF6 (mvc-15848) | 0.0988 | 0.000 | 3 |
ZnCoF6 (mvc-15842) | 0.0914 | 0.000 | 3 |
ZnBiF6 (mvc-15677) | 0.0239 | 0.000 | 3 |
LiSbF6 (mp-3980) | 0.0704 | 0.000 | 3 |
Cs2LiAl3F12 (mp-13634) | 0.5820 | 0.000 | 4 |
GaF3 (mp-588) | 0.1866 | 0.000 | 2 |
VF3 (mp-636160) | 0.1992 | 0.000 | 2 |
VF3 (mp-559931) | 0.2156 | 0.000 | 2 |
CoF3 (mp-565882) | 0.1887 | 0.052 | 2 |
CoF3 (mp-561038) | 0.1888 | 0.052 | 2 |
TiNbTl(O2F)2 (mp-677378) | 0.7058 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6764 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Bi F |
Final Energy/Atom-4.6872 eV |
Corrected Energy-37.4979 eV
-37.4979 eV = -37.4979 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)