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-0.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density7.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi4B3 + B |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Au (mp-81) | <1 1 1> | <0 1 0> | 0.008 | 210.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.012 | 78.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 1 0> | 0.013 | 157.8 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.015 | 43.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 0.017 | 227.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 0.018 | 114.0 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.020 | 43.8 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.029 | 43.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 0.029 | 114.0 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 0.033 | 160.0 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.033 | 130.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.036 | 92.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.040 | 215.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 1> | 0.040 | 187.1 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.041 | 256.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.043 | 256.0 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.044 | 122.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.045 | 108.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.047 | 140.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.048 | 122.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 0> | 0.049 | 227.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 0.050 | 160.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 0.057 | 131.5 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.058 | 17.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.059 | 61.5 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.059 | 61.5 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 0.059 | 61.5 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.060 | 61.5 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 0.061 | 93.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 0.065 | 114.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.074 | 30.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.078 | 108.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.078 | 153.9 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.084 | 333.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.085 | 298.1 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 1> | 0.092 | 224.0 |
CsI (mp-614603) | <1 0 0> | <0 1 1> | 0.092 | 187.1 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.093 | 288.0 |
Al (mp-134) | <1 1 0> | <1 1 1> | 0.098 | 160.0 |
CsI (mp-614603) | <1 1 1> | <1 0 1> | 0.099 | 215.4 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.105 | 35.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.106 | 128.0 |
C (mp-48) | <1 0 0> | <0 1 0> | 0.109 | 96.4 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.110 | 298.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.111 | 184.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.115 | 166.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.123 | 219.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 0.129 | 166.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.134 | 43.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.135 | 17.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
410 | 173 | 194 | 0 | 0 | 0 |
173 | 485 | 194 | 0 | 0 | 0 |
194 | 194 | 335 | 0 | 0 | 0 |
0 | 0 | 0 | 124 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 107 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.6 | -1.7 | 0 | 0 | 0 |
-0.6 | 2.8 | -1.3 | 0 | 0 | 0 |
-1.7 | -1.3 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV113 GPa |
Bulk Modulus KV262 GPa |
Shear Modulus GR109 GPa |
Bulk Modulus KR257 GPa |
Shear Modulus GVRH111 GPa |
Bulk Modulus KVRH259 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.5481 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4835 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.5183 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4885 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.4815 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4027 | 0.106 | 4 |
CaGa (mp-6914) | 0.3922 | 0.000 | 2 |
FeB (mp-20787) | 0.3476 | 0.085 | 2 |
FeB (mp-1007881) | 0.2854 | 0.006 | 2 |
FeB (mp-1080525) | 0.2710 | 0.000 | 2 |
FeB (mp-647888) | 0.3531 | 0.085 | 2 |
Explore more synthesis descriptions for materials of composition NiB.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv B |
Final Energy/Atom-6.4717 eV |
Corrected Energy-25.8868 eV
-25.8868 eV = -25.8868 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)