Final Magnetic Moment0.005 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-0.252 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density4.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl8Mo3 + Al22Mo5 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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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] |
---|---|---|---|---|
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.039 | 326.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.040 | 326.7 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.041 | 217.8 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.047 | 299.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.053 | 280.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.062 | 245.0 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.072 | 245.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.076 | 136.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.077 | 245.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.082 | 245.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.090 | 186.9 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.093 | 245.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.099 | 292.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 0.103 | 272.2 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.112 | 245.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 0.115 | 217.8 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 0.117 | 194.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.119 | 326.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.122 | 326.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.123 | 326.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.129 | 353.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.134 | 190.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.148 | 245.0 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 0.149 | 326.7 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.151 | 326.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.151 | 217.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 0.163 | 217.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.165 | 93.5 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.169 | 136.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.169 | 93.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 0.182 | 299.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 0.183 | 136.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.185 | 190.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.188 | 190.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.201 | 326.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.209 | 292.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.218 | 136.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.228 | 190.6 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.229 | 326.7 |
Ge (mp-32) | <1 0 0> | <0 1 0> | 0.234 | 299.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.235 | 163.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.237 | 280.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.240 | 299.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.243 | 245.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.246 | 93.5 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.249 | 108.9 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 0.255 | 299.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.261 | 136.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.262 | 280.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.266 | 245.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
250 | 59 | 42 | 0 | 6 | 0 |
59 | 215 | 59 | 0 | 1 | 0 |
42 | 59 | 221 | 0 | 15 | 0 |
0 | 0 | 0 | 65 | 0 | -9 |
6 | 1 | 15 | 0 | 69 | 0 |
0 | 0 | 0 | -9 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1.1 | -0.5 | 0 | -0.2 | 0 |
-1.1 | 5.3 | -1.2 | 0 | 0.2 | 0 |
-0.5 | -1.2 | 5 | 0 | -1 | 0 |
0 | 0 | 0 | 15.8 | 0 | 2.2 |
-0.2 | 0.2 | -1 | 0 | 14.7 | 0 |
0 | 0 | 0 | 2.2 | 0 | 15 |
Shear Modulus GV75 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy0.19 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3(MnGa3)2 (mp-637052) | 0.6228 | 0.036 | 3 |
Al2Fe3Si4 (mp-29111) | 0.6243 | 0.010 | 3 |
Na6TlSb4 (mp-542387) | 0.5398 | 0.049 | 3 |
Ce2CdCu2 (mp-1078672) | 0.6402 | 0.032 | 3 |
Mg3Ga7Co2 (mp-571626) | 0.6319 | 0.000 | 3 |
MgSi (mp-1073852) | 0.5532 | 0.186 | 2 |
Al4W (mp-30336) | 0.0521 | 0.002 | 2 |
Re2Si (mp-669547) | 0.4980 | 0.313 | 2 |
Ag2Hg3 (mp-770023) | 0.4762 | 0.082 | 2 |
Mg4Si3 (mp-1074279) | 0.4920 | 0.178 | 2 |
Cs (mp-573579) | 0.7493 | 0.054 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Mo_pv |
Final Energy/Atom-5.4172 eV |
Corrected Energy-81.2581 eV
-81.2581 eV = -81.2581 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)