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-2.990 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg2P2O7 |
Band Gap5.326 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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 294.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 287.3 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 294.4 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 202.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 267.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 190.9 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 202.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 115.6 |
ZnO (mp-2133) | <0 0 1> | <0 1 1> | 186.0 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 202.2 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 202.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 238.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 190.9 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 238.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 221.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 -1> | 196.7 |
Al2O3 (mp-1143) | <1 1 0> | <0 0 1> | 109.7 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 186.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 190.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 335.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 248.0 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 260.0 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 1> | 221.8 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 317.5 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 248.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 295.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 329.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 221.8 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 202.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 202.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 231.1 |
GaTe (mp-542812) | <0 1 0> | <1 1 0> | 191.5 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 343.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 248.0 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 343.7 |
TiO2 (mp-390) | <1 0 1> | <1 1 -1> | 196.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 248.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 202.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 221.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 231.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 152.7 |
C (mp-66) | <1 1 1> | <0 1 0> | 202.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 202.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 239.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 190.9 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 221.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 0> | 202.2 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 235.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 202.2 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 202.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
223 | 54 | 74 | 0 | 15 | 0 |
54 | 206 | 91 | 0 | 21 | 0 |
74 | 91 | 200 | 0 | 12 | 0 |
0 | 0 | 0 | 95 | 0 | 14 |
15 | 21 | 12 | 0 | 66 | 0 |
0 | 0 | 0 | 14 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -0.6 | -1.6 | 0 | -0.7 | 0 |
-0.6 | 6.3 | -2.6 | 0 | -1.4 | 0 |
-1.6 | -2.6 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.2 | 0 | -4.2 |
-0.7 | -1.4 | 0 | 0 | 15.8 | 0 |
0 | 0 | 0 | -4.2 | 0 | 28.3 |
Shear Modulus GV67 GPa |
Bulk Modulus KV119 GPa |
Shear Modulus GR58 GPa |
Bulk Modulus KR114 GPa |
Shear Modulus GVRH63 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn2P2O7 (mp-551741) | 0.1614 | 0.034 | 3 |
Co2P2O7 (mp-559953) | 0.0890 | 0.006 | 3 |
Ni2P2O7 (mp-18819) | 0.0656 | 0.009 | 3 |
Co2P2O7 (mp-24860) | 0.0416 | 0.006 | 3 |
Mn2P2O7 (mp-18721) | 0.1574 | 0.000 | 3 |
LiBiP2O7 (mp-759568) | 0.5265 | 0.060 | 4 |
LiVP2O7 (mp-766613) | 0.3301 | 0.031 | 4 |
LiCrP2O7 (mp-777633) | 0.2994 | 0.030 | 4 |
SrV2P2O9 (mp-25797) | 0.6624 | 0.040 | 4 |
LiFeP2O7 (mp-687079) | 0.3499 | 0.208 | 4 |
LiFe2P2HO8 (mp-850747) | 0.6845 | 0.061 | 5 |
LiMn3P3(HO6)2 (mp-780879) | 0.6845 | 0.009 | 5 |
CaVNiP2O9 (mp-25785) | 0.6793 | 0.161 | 5 |
Co3AgP3(HO6)2 (mp-25684) | 0.6998 | 0.030 | 5 |
CaCrNiP2O9 (mvc-8343) | 0.6914 | 0.027 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv P O |
Final Energy/Atom-6.9663 eV |
Corrected Energy-81.4385 eV
Uncorrected energy = -76.6295 eV
Composition-based energy adjustment (-0.687 eV/atom x 7.0 atoms) = -4.8090 eV
Corrected energy = -81.4385 eV
|
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)