material

NaSbS2

ID:

mp-5414

DOI:

10.17188/1265091


Tags: Sodium antimony sulfide - alpha Sodium catena-dithioantimonate(III) - alpha

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
-1.008 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
3.50 g/cm3

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

Decomposes To
Stable
Band Gap
0.956 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/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 2481 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
LaF3 (mp-905) <0 0 1> <1 0 -1> 0.004 182.1
GaN (mp-804) <0 0 1> <1 0 -1> 0.005 242.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.005 276.8
Cu (mp-30) <1 0 0> <1 0 -1> 0.006 182.1
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.006 303.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 0.006 60.7
GaN (mp-804) <1 1 1> <0 0 1> 0.009 276.8
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.011 331.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.017 138.4
Te2W (mp-22693) <0 0 1> <1 1 -1> 0.023 153.9
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.024 242.8
CdS (mp-672) <0 0 1> <1 0 -1> 0.026 60.7
DyScO3 (mp-31120) <0 1 0> <1 0 -1> 0.027 303.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.027 174.0
YVO4 (mp-19133) <1 0 0> <1 0 -1> 0.027 182.1
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.027 242.8
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.027 242.8
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.028 303.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 276.8
Ag (mp-124) <1 0 0> <0 0 1> 0.031 69.2
GaTe (mp-542812) <1 0 0> <1 0 -1> 0.031 182.1
CdTe (mp-406) <1 1 0> <1 1 -1> 0.033 307.8
C (mp-48) <1 0 1> <1 1 0> 0.034 299.4
BN (mp-984) <0 0 1> <1 1 0> 0.035 299.4
TePb (mp-19717) <1 1 0> <1 1 -1> 0.035 307.8
SiC (mp-11714) <0 0 1> <1 1 -1> 0.037 230.8
Ge (mp-32) <1 1 1> <1 1 -1> 0.037 230.8
SiC (mp-7631) <0 0 1> <1 1 -1> 0.038 230.8
InSb (mp-20012) <1 1 0> <1 1 -1> 0.038 307.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.040 276.8
C (mp-66) <1 1 0> <1 0 -1> 0.040 182.1
Mg (mp-153) <1 0 0> <1 1 -1> 0.041 230.8
Au (mp-81) <1 0 0> <0 0 1> 0.041 69.2
InP (mp-20351) <1 1 0> <1 0 -1> 0.042 303.5
GaTe (mp-542812) <0 0 1> <1 0 -1> 0.042 303.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.049 276.8
GaAs (mp-2534) <1 1 1> <1 1 -1> 0.050 230.8
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.050 283.8
NdGaO3 (mp-3196) <0 1 0> <1 0 -1> 0.051 303.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.051 276.8
Cu (mp-30) <1 1 0> <1 0 -1> 0.052 182.1
CdS (mp-672) <1 0 0> <1 0 0> 0.052 58.0
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.052 283.8
GaN (mp-804) <1 0 0> <1 0 0> 0.053 116.0
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.054 167.6
C (mp-66) <1 0 0> <1 0 -1> 0.061 182.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.061 276.8
ZnSe (mp-1190) <1 1 1> <1 1 -1> 0.062 230.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.073 141.9
Mg (mp-153) <1 1 1> <0 0 1> 0.076 276.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
40 11 17 0 3 0
11 30 8 0 -2 0
17 8 77 0 6 0
0 0 0 11 0 -3
3 -2 6 0 16 0
0 0 0 -3 0 13
Compliance Tensor Sij (10-12Pa-1)
29.7 -9.3 -5 0 -4.5 0
-9.3 37.5 -2.6 0 6.7 0
-5 -2.6 14.8 0 -5.3 0
0 0 0 91.4 0 17.8
-4.5 6.7 -5.3 0 66.7 0
0 0 0 17.8 0 78.9
Shear Modulus GV
16 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
0.91
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3TaO4 (mp-3151) 0.4005 0.000 3
NaCu3O4 (mp-773466) 0.4031 0.092 3
NaLaO2 (mp-755015) 0.4371 0.024 3
Li3TaO4 (mp-558294) 0.4197 0.001 3
LiTaN2 (mp-1029625) 0.3931 0.000 3
Li3Mn2CuO6 (mp-771718) 0.4327 0.072 4
Li3VSiO5 (mp-861563) 0.4211 0.093 4
Li2MnO2F (mp-767044) 0.4430 0.085 4
Li2MnO2F (mp-766993) 0.4423 0.075 4
Li5Cu2Ni5O12 (mp-771105) 0.4330 0.017 4
NaTe3 (mp-28478) 0.5105 0.000 2
Te2Au (mp-20123) 0.7032 0.000 2
InS (mp-630528) 0.7384 0.028 2
Te2Au (mp-571547) 0.5525 0.004 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: Na_pv Sb S
Final Energy/Atom
-4.1066 eV
Corrected Energy
-35.5063 eV
-35.5063 eV = -32.8524 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 200597
  • 43909
  • 2481
  • 71091
Submitted by
User remarks:
  • Sodium antimony sulfide - alpha

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)