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-1.523 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density4.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3S4 + Ni9S8 + BaS |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.000 | 175.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.000 | 175.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.001 | 156.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.003 | 175.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.008 | 156.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.011 | 221.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.015 | 254.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.025 | 215.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.030 | 254.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.035 | 97.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.041 | 39.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.046 | 175.9 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.047 | 156.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.050 | 156.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.060 | 309.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.062 | 39.1 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.063 | 309.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.064 | 156.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.070 | 39.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.072 | 254.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.078 | 156.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.078 | 56.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.079 | 221.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.082 | 280.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.085 | 136.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.089 | 224.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.096 | 136.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.096 | 58.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.099 | 39.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.101 | 88.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.101 | 168.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 0.101 | 277.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.104 | 168.3 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.108 | 136.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.111 | 56.1 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.115 | 336.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.115 | 195.4 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.116 | 309.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.123 | 224.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.132 | 158.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.139 | 156.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.142 | 224.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.158 | 175.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.163 | 44.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.168 | 309.5 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.170 | 332.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.176 | 117.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.177 | 309.5 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 0.178 | 224.4 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.180 | 265.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 75 | 20 | 0 | 0 | 0 |
75 | 109 | 20 | 0 | 0 | 0 |
20 | 20 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
17.6 | -11.9 | -1.1 | 0 | 0 | 0 |
-11.9 | 17.6 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 51.8 | 0 | 0 |
0 | 0 | 0 | 0 | 51.8 | 0 |
0 | 0 | 0 | 0 | 0 | 18.3 |
Shear Modulus GV32 GPa |
Bulk Modulus KV61 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy1.56 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nd2BiN (mp-1078445) | 0.2494 | 0.004 | 3 |
BaCoS2 (mp-19832) | 0.1153 | 0.147 | 3 |
Ba2TeO (mp-1078191) | 0.1906 | 0.000 | 3 |
Ce2BiN (mp-1078363) | 0.2276 | 0.007 | 3 |
BaCrS2 (mp-1078516) | 0.1658 | 0.054 | 3 |
Ba2Mg2Ti3Tl2O10 (mvc-2678) | 0.7146 | 0.420 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S Ni_pv Ba_sv |
Final Energy/Atom-5.1816 eV |
Corrected Energy-44.1065 eV
-44.1065 eV = -41.4527 eV (uncorrected energy) - 2.6538 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)