Final Magnetic Moment1.574 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.545 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density8.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2O + NiO |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 198.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.002 | 151.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.002 | 198.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.006 | 246.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.008 | 151.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.017 | 198.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.023 | 222.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.023 | 191.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.026 | 143.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.026 | 254.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.027 | 127.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.028 | 55.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.028 | 222.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.030 | 71.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.035 | 198.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.042 | 222.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.045 | 127.3 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 0.045 | 230.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.046 | 151.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.048 | 198.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.051 | 198.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.054 | 198.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.054 | 23.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.055 | 151.2 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.056 | 167.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.060 | 71.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.062 | 254.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.070 | 47.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.077 | 294.4 |
GaTe (mp-542812) | <0 1 0> | <0 0 1> | 0.079 | 191.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.079 | 143.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.082 | 167.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.084 | 198.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.085 | 326.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.086 | 326.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.087 | 151.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.087 | 230.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.092 | 326.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.093 | 213.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.093 | 310.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.098 | 127.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.101 | 31.8 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.102 | 127.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.105 | 198.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.107 | 122.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.114 | 191.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.119 | 222.8 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.119 | 213.8 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.125 | 246.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.127 | 286.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
179 | 85 | 104 | -6 | 0 | 0 |
85 | 179 | 104 | 6 | 0 | 0 |
104 | 104 | 187 | 0 | 0 | 0 |
-6 | 6 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 17 | -6 |
0 | 0 | 0 | 0 | -6 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -2.2 | -3.8 | 3.8 | 0 | 0 |
-2.2 | 8.9 | -3.8 | -3.8 | 0 | 0 |
-3.8 | -3.8 | 9.5 | 0 | 0 | 0 |
3.8 | -3.8 | 0 | 61.3 | 0 | 0 |
0 | 0 | 0 | 0 | 61.3 | 7.6 |
0 | 0 | 0 | 0 | 7.6 | 22.2 |
Shear Modulus GV33 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR125 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy1.42 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsTmS2 (mp-9089) | 0.3103 | 0.002 | 3 |
CsHoS2 (mp-505158) | 0.3110 | 0.003 | 3 |
CsErS2 (mp-561751) | 0.3096 | 0.000 | 3 |
KTiS2 (mp-1018051) | 0.3086 | 0.056 | 3 |
Ni(AgO)2 (mp-552408) | 0.0132 | 0.066 | 3 |
PbI2 (mp-680205) | 0.5771 | 0.003 | 2 |
Ag2O (mp-7711) | 0.5451 | 0.120 | 2 |
PbI2 (mp-672671) | 0.5565 | 0.008 | 2 |
Ni2H (mp-753890) | 0.5513 | 0.025 | 2 |
Ti2O (mp-1215) | 0.4882 | 0.000 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv Ag O |
Final Energy/Atom-4.0995 eV |
Corrected Energy-24.0662 eV
-24.0662 eV = -20.4976 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
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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)