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 / Atom0.131 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.237 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2Si + Si |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 129.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 310.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 293.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 181.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 77.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 336.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 285.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 316.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 336.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 293.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 155.5 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 248.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 253.3 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 103.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 252.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 233.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 362.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 310.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 233.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 285.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 233.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 -1> | 236.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 207.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 129.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 155.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 233.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 285.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 293.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 248.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 129.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 181.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 103.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 310.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 285.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 129.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 336.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 100.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 259.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 233.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 220.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 189.1 |
TeO2 (mp-2125) | <1 1 1> | <1 0 0> | 103.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 206.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 233.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 310.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 252.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
108 | -27 | 81 | 0 | -13 | 0 |
-27 | -83 | -19 | 0 | -50 | 0 |
81 | -19 | 132 | 0 | 11 | 0 |
0 | 0 | 0 | 26 | 0 | -4 |
-13 | -50 | 11 | 0 | 25 | 0 |
0 | 0 | 0 | -4 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.1 | -5.2 | -11.5 | -0.0 | 3.7 | -0.0 |
-5.2 | -3.9 | 3.5 | -0.0 | -12.1 | 0.0 |
-11.5 | 3.5 | 15.6 | 0.0 | -5.6 | -0.0 |
-0.0 | -0.0 | 0.0 | 40.3 | -0.0 | 7.8 |
3.7 | -12.1 | -5.6 | -0.0 | 20.2 | 0.0 |
-0.0 | 0.0 | -0.0 | 7.8 | 0.0 | 51.3 |
Shear Modulus GV22 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR395 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH210 GPa |
Elastic Anisotropy-2.20 |
Poisson's Ratio0.44 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2TbO3 (mp-686281) | 0.7090 | 0.279 | 3 |
BaLaCl5 (mp-772035) | 0.6855 | 0.062 | 3 |
Tl5(Cu7Se5)2 (mp-28656) | 0.7112 | 0.019 | 3 |
Tb2Mg3Ni2 (mp-570272) | 0.6649 | 0.000 | 3 |
Ba6Pr3I19 (mp-570423) | 0.6704 | 0.000 | 3 |
MgSi2 (mp-1073465) | 0.6301 | 0.255 | 2 |
Mg4Si3 (mp-1074344) | 0.6521 | 0.252 | 2 |
Mg7Si4 (mp-1074788) | 0.6806 | 0.169 | 2 |
Mg3Si4 (mp-1075282) | 0.6628 | 0.225 | 2 |
NaTe (mp-28353) | 0.6333 | 0.007 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Si |
Final Energy/Atom-3.5527 eV |
Corrected Energy-39.0802 eV
-39.0802 eV = -39.0802 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)