material

NiAsS

ID:

mp-3830

DOI:

10.17188/1207503


Tags: Nickel arsenic sulfide (1/1/1) Gersdorffite Nickel arsenide sulfide (1/1/1) Ullmannite

Material Details

Final Magnetic Moment
0.017 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
-0.549 eV

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

Energy Above Hull / Atom
0.000 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
5.96 g/cm3

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

Decomposes To
Stable
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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 20309 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.001 56.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.001 45.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 32.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 45.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.002 32.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.004 292.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.007 224.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.007 183.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.008 224.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.010 224.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.014 129.8
BN (mp-984) <0 0 1> <1 1 1> 0.017 168.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 162.2
Al (mp-134) <1 1 0> <1 1 0> 0.019 45.9
C (mp-48) <1 0 1> <1 0 0> 0.020 259.5
Al (mp-134) <1 0 0> <1 0 0> 0.020 32.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.027 259.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.029 321.2
Cu (mp-30) <1 0 0> <1 0 0> 0.039 64.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.042 224.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.046 162.2
Al (mp-134) <1 1 1> <1 0 0> 0.050 227.1
AlN (mp-661) <1 0 1> <1 0 0> 0.054 194.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.065 183.5
Mg (mp-153) <0 0 1> <1 1 1> 0.068 168.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.070 321.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.071 337.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.073 292.0
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.077 224.8
ZnO (mp-2133) <1 0 1> <1 1 1> 0.078 337.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.080 64.9
Mg (mp-153) <1 0 1> <1 1 0> 0.080 321.2
Ni (mp-23) <1 1 0> <1 1 0> 0.081 137.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.083 227.1
AlN (mp-661) <1 0 0> <1 1 1> 0.084 281.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.092 275.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.098 227.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.099 45.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.101 292.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.102 32.4
BN (mp-984) <1 0 1> <1 1 0> 0.110 183.5
CdS (mp-672) <1 1 1> <1 0 0> 0.113 259.5
Ni (mp-23) <1 0 0> <1 0 0> 0.120 162.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.121 91.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.127 356.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.133 45.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.143 259.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.144 224.8
C (mp-48) <0 0 1> <1 1 0> 0.149 183.5
C (mp-66) <1 0 0> <1 0 0> 0.150 64.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
205 61 61 0 0 0
61 205 61 0 0 0
61 61 205 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.3 -1.3 0 0 0
-1.3 5.7 -1.3 0 0 0
-1.3 -1.3 5.7 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.5
Shear Modulus GV
59 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoAsS (mp-16363) 0.0835 0.004 3
CoAsS (mp-4627) 0.0899 0.001 3
AsPdSe (mp-10849) 0.0907 0.000 3
SbIrSe (mp-1095507) 0.1225 0.000 3
SbPdSe (mp-4368) 0.0891 0.000 3
Li2Co3BiO8 (mp-770594) 0.5924 0.000 4
Li2VSi3O8 (mp-767616) 0.5723 0.092 4
Li2Co3SnO8 (mp-765424) 0.5745 0.203 4
Li2Si3NiO8 (mp-767953) 0.5766 0.076 4
CuAsPtS2 (mp-1078511) 0.5217 0.000 4
As2Pd (mp-20465) 0.1309 0.000 2
NiP2 (mp-22619) 0.1368 0.000 2
As2Pt (mp-2513) 0.1314 0.000 2
FeS2 (mp-226) 0.1279 0.008 2
MnS2 (mp-870682) 0.1317 0.204 2
Li4V2Cr3Sb3O16 (mp-775451) 0.7388 0.096 5
Li4V2Cr3Fe3O16 (mp-770523) 0.7387 0.264 5
Li4Fe3Co2Ni3O16 (mp-766922) 0.7412 0.283 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7232 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7136 5.876 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 As S
Final Energy/Atom
-5.1856 eV
Corrected Energy
-64.8814 eV
-64.8814 eV = -62.2276 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 611058
  • 611062
  • 53937
  • 93899
  • 20309
  • 611055
Submitted by
User remarks:
  • Nickel arsenide sulfide (1/1/1)
  • Ullmannite

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)