Final Magnetic Moment4.486 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-0.130 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.110 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. |
Density6.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlFe3 + 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.001 | 59.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.009 | 137.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.014 | 282.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 1> | 0.018 | 273.6 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.018 | 328.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.020 | 254.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.025 | 218.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.027 | 218.9 |
GaSe (mp-1943) | <1 1 1> | <1 1 1> | 0.027 | 118.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.032 | 169.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.033 | 73.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.033 | 95.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.037 | 211.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.046 | 264.8 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.046 | 54.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.064 | 212.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.067 | 201.3 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.073 | 59.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | 0.076 | 275.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.081 | 91.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.082 | 169.5 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.096 | 73.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.098 | 254.2 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.102 | 238.5 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 0.112 | 237.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.117 | 211.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.118 | 267.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.131 | 220.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.134 | 264.8 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 0.135 | 233.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.142 | 317.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 1> | 0.144 | 141.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.145 | 74.3 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.146 | 330.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.147 | 84.7 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.150 | 158.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.153 | 264.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.156 | 145.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.158 | 211.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.158 | 222.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.159 | 110.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.168 | 218.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.177 | 104.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.180 | 84.7 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.180 | 275.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 0.181 | 259.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.182 | 44.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.182 | 105.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.183 | 95.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.194 | 169.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
277 | 113 | 44 | 0 | 0 | 0 |
113 | 277 | 44 | 0 | 0 | 0 |
44 | 44 | 367 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.7 | -0.3 | 0 | 0 | 0 |
-1.7 | 4.4 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 2.8 | 0 | 0 | 0 |
0 | 0 | 0 | 107.8 | 0 | 0 |
0 | 0 | 0 | 0 | 107.8 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV68 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy11.75 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UAu2 (mp-12072) | 0.0044 | 0.000 | 2 |
Mg2Sn (mp-1018795) | 0.0398 | 0.082 | 2 |
In2Bi (mp-23188) | 0.0454 | 0.000 | 2 |
GaNi2 (mp-570904) | 0.0505 | 0.015 | 2 |
Dy2Tl (mp-30625) | 0.0653 | 0.000 | 2 |
FeNiGe (mp-1024972) | 0.0896 | 0.156 | 3 |
FeCoGe (mp-1025047) | 0.0219 | 0.044 | 3 |
CrCoGe (mp-10394) | 0.0746 | 0.065 | 3 |
CoNiSn (mp-20237) | 0.0604 | 0.156 | 3 |
TiGaPt (mp-22662) | 0.1081 | 0.000 | 3 |
Ti (mp-72) | 0.0062 | 0.000 | 1 |
Hf (mp-1009460) | 0.0098 | 0.041 | 1 |
Hg (mp-10861) | 0.4154 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points49 |
U Values-- |
PseudopotentialsVASP PAW: Al Fe_pv |
Final Energy/Atom-7.0201 eV |
Corrected Energy-21.0602 eV
-21.0602 eV = -21.0602 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)