Final Magnetic Moment1.326 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-0.153 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl6Fe + AlFe |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 235.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 137.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 100.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 81.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 162.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 274.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 122.2 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 137.3 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 275.2 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 100.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 162.9 |
C (mp-66) | <1 1 1> | <1 1 0> | 244.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 25.0 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 164.6 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 188.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | 244.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 164.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 162.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 25.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 325.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 162.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 203.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 258.6 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 285.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 175.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.1 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 240.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 162.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 162.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 300.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 300.2 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 1> | 143.4 |
GaTe (mp-542812) | <0 1 0> | <1 0 0> | 188.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 164.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 240.3 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 164.6 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 203.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 70.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 122.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 325.3 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 325.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 282.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 141.1 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 171.7 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 143.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 175.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 93 | 73 | 0 | 0 | -0 |
93 | 211 | 73 | 0 | 0 | 0 |
73 | 73 | 228 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
-0 | -0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -2.3 | -1.2 | 0 | 0 | 0 |
-2.3 | 6.2 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 25.3 | 0 | 0 |
0 | 0 | 0 | 0 | 25.3 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Shear Modulus GV55 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH125 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3285 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2405 | 0.057 | 4 |
SiTc3 (mp-972784) | 0.0290 | 0.000 | 2 |
Rb3Ca (mp-974635) | 0.0465 | 0.176 | 2 |
YbRb3 (mp-972055) | 0.0477 | 0.156 | 2 |
MnTl3 (mp-975059) | 0.0337 | 0.399 | 2 |
Y3Sn (mp-982243) | 0.0144 | 0.107 | 2 |
Cr7Ni20Mo3 (mp-768654) | 0.3433 | 0.014 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.3059 | 0.000 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.3449 | 0.006 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.3409 | 0.029 | 3 |
CrCoPt2 (mp-570863) | 0.3523 | 0.035 | 3 |
Xe (mp-570510) | 0.2406 | 0.000 | 1 |
Zr (mp-131) | 0.2409 | 0.000 | 1 |
Li (mp-10173) | 0.2427 | 0.003 | 1 |
Sm (mp-68) | 0.2428 | 0.031 | 1 |
Gd (mp-155) | 0.2410 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points112 |
U Values-- |
PseudopotentialsVASP PAW: Al Fe_pv |
Final Energy/Atom-5.0789 eV |
Corrected Energy-40.6314 eV
-40.6314 eV = -40.6314 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)