material

Cr2NiS4

ID:

mp-27512

DOI:

10.17188/1201727


Tags: Dichromium tetrathioniccolate

Material Details

Final Magnetic Moment
0.002 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
-0.921 eV

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

Energy Above Hull / Atom
0.052 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
4.88 g/cm3

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

Decomposes To
Ni9S8 + Cr5S8 + Ni3S2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 16884 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations

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]
CsI (mp-614603) <1 1 0> <1 0 -1> 0.008 174.3
KCl (mp-23193) <1 1 0> <1 0 -1> 0.013 174.3
GaTe (mp-542812) <0 0 1> <1 0 0> 0.020 302.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 160.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.026 320.7
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.031 139.4
Al (mp-134) <1 1 0> <1 0 0> 0.033 160.3
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.035 252.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.037 231.6
PbSe (mp-2201) <1 0 0> <1 0 1> 0.047 193.8
GaSb (mp-1156) <1 0 0> <1 0 1> 0.051 193.8
CdSe (mp-2691) <1 0 0> <1 0 1> 0.059 193.8
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.060 252.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.069 71.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.069 242.3
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.070 139.4
C (mp-48) <1 1 1> <1 0 0> 0.080 267.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.082 160.3
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.083 278.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.104 124.7
Ni (mp-23) <1 0 0> <1 0 -1> 0.104 244.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.104 231.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.107 302.9
Te2W (mp-22693) <1 0 0> <1 0 1> 0.108 96.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.112 96.9
BN (mp-984) <1 0 0> <1 0 -1> 0.123 174.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.125 53.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.126 160.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.133 191.3
GaP (mp-2490) <1 1 0> <1 0 -1> 0.141 174.3
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.150 193.8
PbSe (mp-2201) <1 1 0> <1 0 -1> 0.157 278.8
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 0.160 139.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.160 124.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.165 124.7
InAs (mp-20305) <1 0 0> <1 0 1> 0.167 193.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.173 231.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.176 124.7
CdS (mp-672) <0 0 1> <1 0 -1> 0.178 139.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.183 89.1
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.185 242.3
Ga2O3 (mp-886) <1 0 1> <1 0 -1> 0.187 139.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.189 153.1
Mg (mp-153) <0 0 1> <1 0 -1> 0.192 34.9
MgF2 (mp-1249) <1 1 0> <1 0 -1> 0.198 104.6
Al (mp-134) <1 0 0> <1 0 0> 0.201 160.3
GaSb (mp-1156) <1 1 0> <1 0 -1> 0.206 278.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.211 53.4
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.218 193.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.225 191.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 76 80 0 10 0
76 200 66 0 10 0
80 66 213 0 9 0
0 0 0 78 0 18
10 10 9 0 70 0
0 0 0 18 0 46
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.4 -2.4 0 -0.5 0
-2.4 6.3 -1 0 -0.5 0
-2.4 -1 6 0 -0.3 0
0 0 0 14 0 -5.4
-0.5 -0.5 -0.3 0 14.4 0
0 0 0 -5.4 0 23.7
Shear Modulus GV
62 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.50
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ti(MoS2)2 (mp-1025173) 0.1212 0.095 3
Fe(MoS2)2 (mp-542189) 0.1943 0.142 3
V2CrS4 (mp-1078077) 0.1980 0.087 3
Cr2FeS4 (mp-1078247) 0.1490 0.076 3
V2FeS4 (mp-561419) 0.2033 0.048 3
Li6V2O5F2 (mp-764951) 0.7020 0.136 4
Li6Mn5CoO12 (mp-861685) 0.6765 0.053 4
Li4Ti2Mn3O10 (mp-766150) 0.6482 0.042 4
Li3TiMn3O8 (mp-765898) 0.5955 0.066 4
Li6Mn5CoO12 (mp-868326) 0.6765 0.053 4
V3Se4 (mp-990764) 0.2578 0.000 2
V3S4 (mp-850014) 0.1509 0.020 2
V3Se4 (mp-22700) 0.2577 0.000 2
Ti3Se4 (mp-1077978) 0.3796 0.053 2
V3S4 (mp-1081) 0.1226 0.020 2
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: Cr_pv Ni_pv S
Final Energy/Atom
-6.4888 eV
Corrected Energy
-48.0755 eV
-48.0755 eV = -45.4217 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
  • 16884
Submitted by
User remarks:
  • Dichromium tetrathioniccolate

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)