Final Magnetic Moment0.002 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-0.176 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. |
Density3.48 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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 163.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 303.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.002 | 303.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.004 | 163.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.005 | 303.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.005 | 93.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.012 | 23.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 0.016 | 241.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.021 | 93.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.022 | 280.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.031 | 136.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.036 | 210.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.039 | 280.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.045 | 136.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.046 | 70.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.046 | 327.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.050 | 23.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.053 | 116.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.054 | 118.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.056 | 280.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.058 | 373.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.059 | 280.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.061 | 144.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.065 | 280.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 0.065 | 241.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.073 | 204.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.078 | 70.1 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.082 | 350.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.082 | 210.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.087 | 280.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.089 | 210.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.100 | 163.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.104 | 288.6 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.105 | 303.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.109 | 204.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.113 | 303.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.117 | 303.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.123 | 93.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.124 | 233.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.127 | 118.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.130 | 373.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.144 | 373.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.149 | 257.1 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.151 | 120.5 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.155 | 118.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.157 | 140.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.160 | 163.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.164 | 327.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.172 | 273.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.173 | 273.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
114 | 43 | 38 | 0 | 0 | 0 |
43 | 114 | 38 | 0 | 0 | 0 |
38 | 38 | 125 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 35 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.8 | -3.3 | -2.2 | 0 | 0 | 0 |
-3.3 | 10.8 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 9.4 | 0 | 0 | 0 |
0 | 0 | 0 | 49.6 | 0 | 0 |
0 | 0 | 0 | 0 | 49.6 | 0 |
0 | 0 | 0 | 0 | 0 | 28.2 |
Shear Modulus GV31 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR65 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy0.51 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiSnSb (mp-7126) | 0.4856 | 0.000 | 3 |
Nb4CoP (mp-21447) | 0.4440 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.5296 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.4702 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.5378 | 0.013 | 3 |
In2Co (mp-20296) | 0.1870 | 0.043 | 2 |
VSn2 (mp-20887) | 0.1645 | 0.000 | 2 |
Cr2B (mp-569424) | 0.2106 | 0.000 | 2 |
Mg2Cu (mp-2481) | 0.1895 | 0.000 | 2 |
NbSn2 (mp-1046) | 0.2516 | 0.000 | 2 |
Explore more synthesis descriptions for materials of composition Mg2Ni.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ni_pv |
Final Energy/Atom-3.1667 eV |
Corrected Energy-57.0011 eV
-57.0011 eV = -57.0011 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)