material

Na3SbS4

ID:

mp-10167

DOI:

10.17188/1186699


Tags: High pressure experimental phase Trisodium tetrathioantimonate

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
Non-magnetic
Formation Energy / Atom
-1.095 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
2.78 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 157.9
WS2 (mp-224) <0 0 1> <1 1 1> 273.4
BaF2 (mp-1029) <1 1 1> <1 1 1> 273.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 223.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 273.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 263.1
C (mp-48) <0 0 1> <1 1 1> 273.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 263.1
Te2W (mp-22693) <1 1 0> <1 1 0> 223.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 91.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 273.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 210.5
Mg (mp-153) <0 0 1> <1 1 1> 273.4
BN (mp-984) <0 0 1> <1 0 0> 263.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 223.2
Cu (mp-30) <1 1 1> <1 1 1> 91.1
GaAs (mp-2534) <1 0 0> <1 0 0> 263.1
Cu (mp-30) <1 1 0> <1 1 0> 74.4
Ni (mp-23) <1 1 0> <1 1 0> 297.7
CdS (mp-672) <1 1 0> <1 1 0> 148.8
Cu (mp-30) <1 0 0> <1 0 0> 52.6
SiO2 (mp-6930) <0 0 1> <1 0 0> 263.1
Ni (mp-23) <1 0 0> <1 0 0> 210.5
AlN (mp-661) <1 0 0> <1 0 0> 157.9
MgO (mp-1265) <1 1 1> <1 0 0> 157.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 223.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 52.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 148.8
Au (mp-81) <1 1 1> <1 1 1> 91.1
Au (mp-81) <1 1 0> <1 1 0> 74.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 210.5
Al (mp-134) <1 0 0> <1 0 0> 210.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 263.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 105.2
GaTe (mp-542812) <1 0 1> <1 1 0> 297.7
TiO2 (mp-390) <0 0 1> <1 0 0> 263.1
Te2W (mp-22693) <0 0 1> <1 1 0> 223.2
GaSe (mp-1943) <0 0 1> <1 0 0> 263.1
Ge (mp-32) <1 0 0> <1 0 0> 263.1
C (mp-48) <1 1 0> <1 1 0> 297.7
CaCO3 (mp-3953) <0 0 1> <1 0 0> 263.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 210.5
InP (mp-20351) <1 1 0> <1 1 0> 148.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 315.7
C (mp-66) <1 1 1> <1 0 0> 263.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 263.1
Ag (mp-124) <1 1 1> <1 1 1> 91.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 263.1
LiF (mp-1138) <1 1 1> <1 0 0> 263.1
Ag (mp-124) <1 1 0> <1 1 0> 74.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 12 12 0 0 -0
12 35 12 -0 0 0
12 12 35 0 0 0
0 -0 0 0 0 0
0 0 0 0 0 0
-0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
34.2 -8.6 -8.6 0 0 0
-8.6 34.2 -8.6 0 0 0
-8.6 -8.6 34.2 0 0 0
0 0 0 2662.6 0 0
0 0 0 0 2662.6 0
0 0 0 0 0 2662.6
Shear Modulus GV
5 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
35.01
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaCoPO (mp-19370) 0.7330 0.220 4
K3SbS4 (mp-9911) 0.3655 0.008 3
Na3SbSe4 (mp-8703) 0.1090 0.000 3
TaTl3Se4 (mp-10644) 0.3926 0.000 3
NbTl3Se4 (mp-1025396) 0.3885 0.000 3
Na3PS4 (mp-985584) 0.4541 0.006 3
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 S Sb
Final Energy/Atom
-3.8350 eV
Corrected Energy
-33.3337 eV
-33.3337 eV = -30.6799 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44707
Submitted by
User remarks:
  • High pressure experimental phase
  • Trisodium tetrathioantimonate

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)