material

NaCrS2

ID:

mp-5693

DOI:

10.17188/1275025


Tags: Sodium dithiochromate(III) Sodium chromium sulfide Chromium sodium sulfide Caswellsilverite

Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.280 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
3.18 g/cm3

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

Decomposes To
Stable
Band Gap
1.076 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 42389 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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.000 212.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.000 212.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 302.1
C (mp-48) <0 0 1> <0 0 1> 0.012 100.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.013 212.6
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.015 123.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.015 190.2
Au (mp-81) <1 1 1> <0 0 1> 0.026 212.6
C (mp-66) <1 0 0> <0 0 1> 0.029 89.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.030 145.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.031 212.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.032 268.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.034 279.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.035 268.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.047 33.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.047 268.5
AlN (mp-661) <0 0 1> <0 0 1> 0.048 33.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.049 302.1
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.057 201.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.059 33.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.061 268.5
SiC (mp-7631) <1 0 0> <0 0 1> 0.062 190.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.064 212.6
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.064 279.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.065 33.6
SiC (mp-7631) <1 0 1> <0 0 1> 0.069 190.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.071 145.4
Ag (mp-124) <1 1 1> <0 0 1> 0.073 212.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.074 55.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.083 268.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.098 268.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.110 234.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.120 44.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.131 201.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.132 313.3
InAs (mp-20305) <1 1 0> <0 0 1> 0.133 268.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.136 257.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.140 313.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.140 268.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.143 167.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.145 302.1
Si (mp-149) <1 1 0> <0 0 1> 0.146 167.8
GaTe (mp-542812) <0 0 1> <0 0 1> 0.149 223.8
GaN (mp-804) <1 0 1> <0 0 1> 0.157 134.3
Au (mp-81) <1 1 0> <0 0 1> 0.157 223.8
C (mp-66) <1 1 0> <0 0 1> 0.158 89.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.165 134.3
Te2W (mp-22693) <1 1 1> <0 0 1> 0.169 111.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.174 358.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.176 11.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
128 32 33 10 0 0
32 128 33 -10 0 0
33 33 92 0 0 0
10 -10 0 30 0 0
0 0 0 0 30 10
0 0 0 0 10 48
Compliance Tensor Sij (10-12Pa-1)
9.2 -2 -2.6 -3.7 0 0
-2 9.2 -2.6 3.7 0 0
-2.6 -2.6 12.7 0 0 0
-3.7 3.7 0 35.4 0 0
0 0 0 0 35.4 -7.3
0 0 0 0 -7.3 22.4
Shear Modulus GV
38 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.10 0.00 -0.00
0.00 10.10 -0.00
-0.00 -0.00 5.46
Dielectric Tensor εij (total)
15.65 0.00 -0.00
0.00 15.65 -0.00
-0.00 -0.00 9.27
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.55
Polycrystalline dielectric constant εpoly
(total)
13.53
Refractive Index n
2.92
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbPrS2 (mp-9362) 0.0286 0.000 3
RbCeS2 (mp-3535) 0.0385 0.000 3
NaCrSe2 (mp-3332) 0.0361 0.000 3
RbCeSe2 (mp-10777) 0.0463 0.000 3
NaCrSe2 (mp-1065463) 0.0077 0.000 3
Na3Mn2SbO6 (mp-985626) 0.5249 0.361 4
Na3Ni2SbO6 (mp-971678) 0.3427 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.4478 0.031 4
Na3Co2SbO6 (mp-561940) 0.4793 0.015 4
Na3Co2SbO6 (mp-19087) 0.3942 0.000 4
Sb2Te (mp-6997) 0.3908 0.016 2
Bi4Se3 (mp-27607) 0.3545 0.005 2
Bi8Te9 (mp-580062) 0.3951 0.001 2
TlS (mp-998912) 0.1934 0.062 2
Bi2Te3 (mp-34202) 0.3858 0.000 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.4150 0.139 5
Na (mp-999501) 0.5887 0.114 1
Xe (mp-979286) 0.7415 0.006 1
Te (mp-570459) 0.7098 0.044 1
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: Na_pv Cr_pv S
Final Energy/Atom
-5.7575 eV
Corrected Energy
-24.3569 eV
-24.3569 eV = -23.0300 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 660322
  • 626368
  • 42389
  • 25722
  • 15558
  • 42390
Submitted by
User remarks:
  • Sodium dithiochromate(III)
  • Caswellsilverite

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)