Final Magnetic Moment0.019 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-0.173 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 133.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.008 | 77.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.011 | 28.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.014 | 21.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.014 | 91.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.018 | 91.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.020 | 28.0 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.021 | 187.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.032 | 91.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.033 | 144.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.054 | 112.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.065 | 28.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.065 | 63.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.073 | 238.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.073 | 72.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.074 | 216.8 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.078 | 266.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.084 | 133.0 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.089 | 210.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.100 | 196.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.103 | 91.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.124 | 161.0 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.127 | 245.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.136 | 119.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.138 | 245.0 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.149 | 175.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.161 | 175.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.173 | 224.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.175 | 21.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.182 | 280.0 |
Ga2O3 (mp-886) | <1 1 1> | <1 0 0> | 0.188 | 252.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.190 | 287.0 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.191 | 112.0 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 0.195 | 251.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.201 | 147.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.204 | 140.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.207 | 224.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.209 | 140.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.217 | 245.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.227 | 105.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.241 | 112.0 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.241 | 140.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.257 | 175.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.296 | 231.0 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.310 | 251.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.311 | 105.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.317 | 280.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.321 | 301.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.329 | 217.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.334 | 210.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
365 | 81 | 113 | 0 | 0 | 0 |
81 | 365 | 113 | 0 | 0 | 0 |
113 | 113 | 359 | 0 | 0 | 0 |
0 | 0 | 0 | 134 | 0 | 0 |
0 | 0 | 0 | 0 | 134 | 0 |
0 | 0 | 0 | 0 | 0 | 142 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.1 | -0.4 | -0.8 | 0 | 0 | 0 |
-0.4 | 3.1 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.5 | 0 | 0 |
0 | 0 | 0 | 0 | 7.5 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV134 GPa |
Bulk Modulus KV189 GPa |
Shear Modulus GR133 GPa |
Bulk Modulus KR189 GPa |
Shear Modulus GVRH134 GPa |
Bulk Modulus KVRH189 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sc2GaC (mp-16733) | 0.0300 | 0.056 | 3 |
Ti2AlC (mp-12990) | 0.0484 | 0.000 | 3 |
Ti2AlN (mp-4978) | 0.0776 | 0.000 | 3 |
AlV2C (mp-1025497) | 0.0330 | 0.000 | 3 |
Zr2InN (mp-1084767) | 0.0228 | 0.000 | 3 |
Co3H (mp-1025425) | 0.3091 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition AlCr2C.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cr_pv C |
Final Energy/Atom-8.2429 eV |
Corrected Energy-65.9431 eV
-65.9431 eV = -65.9431 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)