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-0.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density8.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3Ge + Ni5Ge3 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.001 | 235.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.002 | 156.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.008 | 111.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 0.011 | 167.5 |
Fe2O3 (mp-24972) | <1 0 1> | <0 1 0> | 0.011 | 223.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.015 | 251.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.023 | 196.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.024 | 84.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.024 | 148.7 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.025 | 111.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.026 | 37.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.026 | 139.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.028 | 176.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.031 | 137.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 1> | 0.041 | 273.0 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 0.042 | 68.2 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.044 | 74.3 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.045 | 201.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.045 | 84.0 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.047 | 137.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.050 | 156.9 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 0.052 | 176.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.054 | 235.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 0.054 | 148.7 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 0.056 | 111.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.064 | 98.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.068 | 238.9 |
BN (mp-984) | <1 0 0> | <0 1 1> | 0.069 | 136.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.069 | 126.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.070 | 325.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.070 | 46.5 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.073 | 251.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.074 | 294.3 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.075 | 313.9 |
LaF3 (mp-905) | <1 0 1> | <1 1 0> | 0.075 | 139.5 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.078 | 185.9 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.080 | 195.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.088 | 137.3 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.089 | 185.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.093 | 251.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.102 | 313.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.102 | 148.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.105 | 148.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.106 | 176.6 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.108 | 167.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.111 | 139.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.111 | 74.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.115 | 137.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 0.115 | 307.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.117 | 353.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
196 | 125 | 133 | 0 | 0 | 0 |
125 | 264 | 144 | 0 | 0 | 0 |
133 | 144 | 272 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -2.5 | -2.9 | 0 | 0 | 0 |
-2.5 | 6.1 | -2 | 0 | 0 | 0 |
-2.9 | -2 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 28.2 | 0 | 0 |
0 | 0 | 0 | 0 | 26.3 | 0 |
0 | 0 | 0 | 0 | 0 | 25.3 |
Shear Modulus GV45 GPa |
Bulk Modulus KV171 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR165 GPa |
Shear Modulus GVRH44 GPa |
Bulk Modulus KVRH168 GPa |
Elastic Anisotropy0.27 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiSn5Rh3 (mp-638141) | 0.7462 | 0.000 | 3 |
Co(PdSe)2 (mp-12464) | 0.7383 | 0.000 | 3 |
Co(TePd)2 (mp-12465) | 0.7088 | 0.000 | 3 |
Fe(PdSe)2 (mp-12466) | 0.7177 | 0.008 | 3 |
Co2Si (mp-628766) | 0.2778 | 0.000 | 2 |
Co2Si (mp-19905) | 0.2949 | 0.000 | 2 |
Mg2Au (mp-11250) | 0.2858 | 0.037 | 2 |
GaPd2 (mp-1869) | 0.2629 | 0.000 | 2 |
SiNi2 (mp-1118) | 0.1295 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Ge_d |
Final Energy/Atom-5.6976 eV |
Corrected Energy-68.3710 eV
-68.3710 eV = -68.3710 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)