material

NiS2
ID:

mp-850131
DOI:

10.17188/1308528

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.678 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.022 eV

The 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.

Density
4.32 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
NiS2
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.001 129.1
InAs (mp-20305) <1 1 0> <0 0 1> 0.004 161.0
Ni (mp-23) <1 1 1> <1 1 1> 0.005 279.0
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.005 88.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.006 161.0
NaCl (mp-22862) <1 0 0> <1 0 1> 0.007 129.1
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.007 129.1
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.009 281.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.010 60.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.010 161.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.011 161.0
SiC (mp-7631) <1 1 0> <0 0 1> 0.011 80.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.012 80.5
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.012 264.5
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.013 176.3
MoS2 (mp-1434) <1 0 0> <1 0 -1> 0.014 205.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.015 181.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.015 129.1
SiC (mp-11714) <1 1 1> <1 0 1> 0.016 215.1
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.017 129.1
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.017 88.2
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.017 141.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.018 281.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.021 140.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.022 87.4
Ni (mp-23) <1 0 0> <0 1 1> 0.022 133.8
InSb (mp-20012) <1 0 0> <0 1 0> 0.024 88.2
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.024 93.4
KTaO3 (mp-3614) <1 1 1> <1 1 -1> 0.024 280.1
GaSe (mp-1943) <1 1 0> <0 1 0> 0.025 229.2
C (mp-48) <0 0 1> <0 0 1> 0.026 80.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.028 181.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.029 129.1
C (mp-66) <1 0 0> <1 0 0> 0.029 116.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.029 145.7
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.030 172.1
TiO2 (mp-390) <1 1 1> <1 0 1> 0.031 215.1
CdTe (mp-406) <1 0 0> <0 1 0> 0.031 88.2
C (mp-48) <1 1 0> <1 0 1> 0.032 172.1
Al (mp-134) <1 1 1> <1 1 -1> 0.032 280.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.034 194.0
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.034 116.6
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.035 88.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.035 201.2
Al (mp-134) <1 0 0> <1 0 1> 0.036 129.1
ZnO (mp-2133) <1 1 1> <0 1 1> 0.036 160.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.038 233.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 29.1
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.039 161.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.040 145.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
174 7 30 0 63 0
7 160 5 0 -2 0
30 5 10 0 11 0
0 0 0 14 0 24
63 -2 11 0 26 0
0 0 0 24 0 67
Compliance Tensor Sij (10-12Pa-1)
48.3 -2.4 -33.7 0 -101.5 0
-2.4 6.6 -4.9 0 8.2 0
-33.7 -4.9 202.6 0 -3 0
0 0 0 213.1 0 -78.1
-101.5 8.2 -3 0 281.3 0
0 0 0 -78.1 0 43.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
41.28
Poisson's Ratio
0.16

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAgF3 (mp-757915) 0.6769 0.074 3
Ba2Na2O3 (mp-752689) 0.6610 0.087 3
CaMn2O4 (mvc-15430) 0.6768 0.040 3
Li2CuF4 (mp-758688) 0.6313 0.056 3
AgTe4Au (mp-3291) 0.7021 0.000 3
LiMnOF2 (mp-765334) 0.7135 0.085 4
LiMnOF2 (mp-765319) 0.6847 0.107 4
LiMnOF2 (mp-766924) 0.6578 0.097 4
LiCoOF2 (mp-850916) 0.7156 0.301 4
Li2FeWO6 (mp-776913) 0.7045 0.086 4
Te2Ir (mp-569322) 0.7396 0.012 2
Cr3N2 (mp-1014444) 0.7430 0.155 2
CdP4 (mp-7904) 0.7160 0.011 2
Li4ZrNb(TeO6)2 (mp-756177) 0.7369 0.058 5
Li4Cr2TeWO12 (mp-775566) 0.7298 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.7446 0.054 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv S
Final Energy/Atom
-4.9195 eV
Corrected Energy
-31.5288 eV
Uncorrected energy = -29.5168 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -31.5288 eV

Detailed input parameters and outputs for all calculations

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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)