Final Magnetic Moment0.027 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-0.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrMg2 |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.001 | 326.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.001 | 326.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.004 | 326.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.005 | 145.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.007 | 254.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.008 | 254.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.013 | 326.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.022 | 326.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.033 | 76.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.034 | 121.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.034 | 109.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.035 | 305.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.036 | 254.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.038 | 109.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.040 | 109.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.043 | 305.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.045 | 109.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.049 | 363.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.049 | 305.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.050 | 201.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 0.052 | 121.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.054 | 229.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.057 | 36.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.065 | 305.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.069 | 67.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.070 | 116.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.070 | 290.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.076 | 109.0 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.079 | 326.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.087 | 201.4 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.088 | 305.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.089 | 254.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.091 | 232.5 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.091 | 181.6 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.102 | 254.3 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.104 | 109.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.109 | 145.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.113 | 181.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.117 | 181.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.122 | 76.3 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.134 | 134.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.134 | 254.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.146 | 305.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.149 | 326.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.150 | 181.6 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.159 | 181.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.161 | 109.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.163 | 305.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.168 | 67.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.168 | 67.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
48 | 16 | 12 | 0 | 0 | 0 |
16 | 48 | 12 | 0 | 0 | 0 |
12 | 12 | 54 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 15 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.7 | -7.5 | -3.9 | 0 | 0 | 0 |
-7.5 | 24.7 | -3.9 | 0 | 0 | 0 |
-3.9 | -3.9 | 20.2 | 0 | 0 | 0 |
0 | 0 | 0 | 68.7 | 0 | 0 |
0 | 0 | 0 | 0 | 68.7 | 0 |
0 | 0 | 0 | 0 | 0 | 64.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR26 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy0.08 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.1163 | 0.000 | 3 |
CeMnNi4 (mp-1071439) | 0.1216 | 0.033 | 3 |
LaMgNi4 (mp-3289) | 0.1215 | 0.000 | 3 |
Zr2Fe3Si (mp-16336) | 0.1115 | 0.099 | 3 |
PrMgNi4 (mp-13436) | 0.1214 | 0.000 | 3 |
ZrCr2 (mp-570608) | 0.0621 | 0.002 | 2 |
ZrCr2 (mp-1919) | 0.0686 | 0.017 | 2 |
ThMn2 (mp-1095511) | 0.0724 | 0.073 | 2 |
ThMn2 (mp-12748) | 0.0561 | 0.073 | 2 |
HfCr2 (mp-569624) | 0.0759 | 0.017 | 2 |
Co (mp-1072089) | 0.1353 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv |
Final Energy/Atom-1.7101 eV |
Corrected Energy-20.5216 eV
-20.5216 eV = -20.5216 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)