Final Magnetic Moment0.572 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-0.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density6.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNiSe2 + Ni3Se4 + Ag2Se |
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 [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.000 | 183.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.000 | 45.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.006 | 183.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.009 | 344.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.011 | 80.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.011 | 103.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.018 | 45.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.020 | 275.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.021 | 218.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.022 | 91.9 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.026 | 261.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.031 | 126.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.033 | 241.1 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.040 | 114.8 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.043 | 241.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.044 | 45.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.045 | 241.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.046 | 241.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.049 | 45.9 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.054 | 226.8 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.058 | 172.2 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.058 | 241.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.065 | 367.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.066 | 172.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.068 | 160.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.068 | 130.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.072 | 149.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.073 | 172.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.074 | 229.7 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.075 | 344.5 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.076 | 226.8 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.077 | 226.8 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.081 | 229.7 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.085 | 275.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.086 | 261.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.086 | 151.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.087 | 310.0 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.092 | 229.7 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.093 | 310.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.096 | 149.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.096 | 218.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.100 | 172.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.109 | 91.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.111 | 34.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.111 | 130.9 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.114 | 226.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.119 | 252.6 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.132 | 252.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.136 | 298.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.138 | 226.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 47 | 61 | -4 | 0 | 0 |
47 | 98 | 61 | 4 | 0 | 0 |
61 | 61 | 117 | 0 | 0 | 0 |
-4 | 4 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | -4 |
0 | 0 | 0 | 0 | -4 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.5 | -4.1 | -6.5 | 5.6 | 0 | 0 |
-4.1 | 16.5 | -6.5 | -5.6 | 0 | 0 |
-6.5 | -6.5 | 15.3 | 0 | 0 | 0 |
5.6 | -5.6 | 0 | 76.6 | 0 | 0 |
0 | 0 | 0 | 0 | 76.6 | 11.2 |
0 | 0 | 0 | 0 | 11.2 | 41.1 |
Shear Modulus GV20 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR71 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CrAgSe2 (mp-3532) | 0.2563 | 0.000 | 3 |
CrAgS2 (mp-4182) | 0.2377 | 0.004 | 3 |
NiAgSe2 (mp-1067538) | 0.0583 | 0.077 | 3 |
GaAgS2 (mp-1096972) | 0.3477 | 0.178 | 3 |
InAgO2 (mp-1097001) | 0.3331 | 0.111 | 3 |
LiMn3OF5 (mp-767199) | 0.6873 | 0.071 | 4 |
LiFe3OF5 (mp-764579) | 0.6551 | 0.086 | 4 |
Mg2TiWO6 (mvc-5939) | 0.6717 | 0.128 | 4 |
ScAlCO (mp-1080747) | 0.6519 | 0.000 | 4 |
LiCoOF2 (mp-849507) | 0.6614 | 0.151 | 4 |
Fe2O3 (mp-777192) | 0.6775 | 0.123 | 2 |
Fe2O3 (mp-715276) | 0.6757 | 0.134 | 2 |
Al2O3 (mp-1938) | 0.6796 | 0.093 | 2 |
P3Ru (mp-28400) | 0.6693 | 0.000 | 2 |
Ca3N2 (mp-568293) | 0.6839 | 0.032 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.7493 | 0.892 | 5 |
NaZr2SN2Cl (mp-679669) | 0.6741 | 0.077 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ag Se |
Final Energy/Atom-4.0286 eV |
Corrected Energy-16.1143 eV
-16.1143 eV = -16.1143 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)