Final Magnetic Moment0.000 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-0.166 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2Cu |
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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.007 | 295.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.013 | 295.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.022 | 295.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.023 | 165.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.023 | 235.8 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.023 | 263.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.026 | 263.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.028 | 147.9 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.032 | 263.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.039 | 205.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.040 | 207.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.057 | 146.5 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 0.061 | 235.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.063 | 263.7 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.064 | 331.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.065 | 295.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.066 | 147.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.068 | 147.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.069 | 165.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.072 | 147.9 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 0.075 | 207.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.079 | 290.0 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.080 | 293.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.084 | 94.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.094 | 184.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 0.102 | 333.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.105 | 290.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.105 | 221.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.110 | 295.7 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.112 | 205.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.118 | 205.1 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.118 | 248.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.120 | 277.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.123 | 333.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.125 | 147.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.126 | 73.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.136 | 263.7 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 0.139 | 94.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.152 | 207.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.158 | 331.5 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.162 | 166.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.170 | 234.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.170 | 221.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.171 | 184.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.184 | 322.3 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.189 | 263.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.194 | 184.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.198 | 263.7 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 0.202 | 277.6 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.202 | 277.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 57 | 57 | 0 | 0 | 0 |
57 | 170 | 71 | 0 | 0 | 0 |
57 | 71 | 170 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 26 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.3 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 7.5 | -2.6 | 0 | 0 | 0 |
-1.5 | -2.6 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 38.8 | 0 |
0 | 0 | 0 | 0 | 0 | 38.8 |
Shear Modulus GV43 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2643 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.1593 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.3653 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.3106 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2462 | 0.063 | 3 |
Ta2Ni (mp-1867) | 0.0948 | 0.000 | 2 |
Th2Ga (mp-568411) | 0.0863 | 0.000 | 2 |
Pb2Au (mp-22795) | 0.0960 | 0.000 | 2 |
Zr2Si (mp-1278) | 0.0886 | 0.000 | 2 |
Hf2Si (mp-9938) | 0.0250 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition Al2Cu.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv |
Final Energy/Atom-4.0290 eV |
Corrected Energy-24.1739 eV
-24.1739 eV = -24.1739 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)