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-1.731 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2As2O7 |
Band Gap1.775 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 313.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 233.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 167.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 332.3 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 159.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 222.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 209.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 313.9 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 199.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 167.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 239.7 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 251.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 175.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 175.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 222.8 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 251.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 254.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 319.6 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 191.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 222.8 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 159.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 159.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 291.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 332.3 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 159.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 318.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 210.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 125.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 254.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 125.9 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 254.7 |
BN (mp-984) | <1 0 1> | <0 1 1> | 199.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 222.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 332.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 159.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 175.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 83.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 254.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 42.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 222.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 233.3 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 125.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 83.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 175.0 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 318.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 159.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 286.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 291.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 239.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
163 | 87 | 78 | 0 | 34 | 0 |
87 | 159 | 96 | 0 | 10 | 0 |
78 | 96 | 179 | 0 | 17 | 0 |
0 | 0 | 0 | 59 | 0 | -10 |
34 | 10 | 17 | 0 | 27 | 0 |
0 | 0 | 0 | -10 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.3 | -5.2 | -1.4 | 0 | -13.1 | 0 |
-5.2 | 11.5 | -4.4 | 0 | 5.2 | 0 |
-1.4 | -4.4 | 8.7 | 0 | -2.1 | 0 |
0 | 0 | 0 | 21.4 | 0 | 26.9 |
-13.1 | 5.2 | -2.1 | 0 | 53.4 | 0 |
0 | 0 | 0 | 26.9 | 0 | 162 |
Shear Modulus GV35 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR93 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH104 GPa |
Elastic Anisotropy5.43 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2As2O7 (mp-5618) | 0.2211 | 0.000 | 3 |
Co2As2O7 (mp-561871) | 0.3162 | 0.014 | 3 |
Ho2Ge2O7 (mp-753693) | 0.2786 | 0.006 | 3 |
Mn2As2O7 (mp-19290) | 0.2100 | 0.002 | 3 |
In2Ge2O7 (mp-5280) | 0.2388 | 0.000 | 3 |
LiVP2O7 (mp-766613) | 0.5089 | 0.031 | 4 |
LiCrP2O7 (mp-777633) | 0.4992 | 0.035 | 4 |
Sr2CuClO2 (mp-561243) | 0.6720 | 0.000 | 4 |
Ba2CuClO2 (mp-551456) | 0.7028 | 0.000 | 4 |
LiFeP2O7 (mp-687079) | 0.4670 | 0.027 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn As O |
Final Energy/Atom-5.5086 eV |
Corrected Energy-65.5108 eV
-65.5108 eV = -60.5948 eV (uncorrected energy) - 4.9160 eV (MP Anion Correction)
|
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)