material

SnPS3

ID:

mp-4252

DOI:

10.17188/1208004


Tags: Ditin hexathioduo-diphosphate(IV) - HT Tin trithiophosphate(IV) Ditin hexathioduo-diphosphate(IV)

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
-0.743 eV

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

Energy Above Hull / Atom
0.007 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
3.37 g/cm3

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

Decomposes To
SnPS3
Band Gap
1.762 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 39232 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 ↑ ↓

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]
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.001 102.5
CdS (mp-672) <1 0 1> <1 0 -1> 0.002 292.4
TiO2 (mp-390) <1 1 0> <0 1 0> 0.004 313.3
Te2W (mp-22693) <1 0 0> <1 0 -1> 0.004 292.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 153.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 153.8
BN (mp-984) <0 0 1> <0 0 1> 0.008 153.8
Cu (mp-30) <1 1 1> <0 0 1> 0.008 205.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.010 205.1
C (mp-48) <1 1 0> <1 0 0> 0.012 264.6
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.012 313.3
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.012 161.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.013 139.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.014 205.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 264.6
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.016 219.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.016 264.6
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.019 188.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.019 188.0
Ge (mp-32) <1 0 0> <1 0 0> 0.023 264.6
GaN (mp-804) <0 0 1> <1 1 -1> 0.023 288.8
CdWO4 (mp-19387) <1 0 1> <1 0 -1> 0.025 219.3
C (mp-48) <1 0 0> <0 0 1> 0.025 153.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.026 205.1
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.030 188.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.030 51.3
Al (mp-134) <1 0 0> <1 0 0> 0.030 264.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 88.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.033 307.6
Cu (mp-30) <1 0 0> <0 1 0> 0.035 250.7
CdWO4 (mp-19387) <1 1 0> <1 1 -1> 0.035 288.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.037 264.6
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.037 219.3
BN (mp-984) <1 0 0> <0 0 1> 0.037 153.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.040 205.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.040 205.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.042 205.1
LiAlO2 (mp-3427) <1 0 0> <1 0 -1> 0.045 292.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.045 264.6
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.046 248.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.047 264.6
C (mp-48) <1 0 1> <0 0 1> 0.047 256.3
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.048 313.3
SiC (mp-7631) <1 1 0> <1 0 1> 0.049 248.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.049 88.2
SiC (mp-8062) <1 1 0> <1 0 1> 0.052 248.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.052 205.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.055 248.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.057 264.6
Mg (mp-153) <1 0 0> <1 0 1> 0.060 248.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
23 11 13 0 -1 0
11 20 9 0 -0 0
13 9 48 0 2 0
0 0 0 12 0 1
-1 -0 2 0 14 0
0 0 0 1 0 17
Compliance Tensor Sij (10-12Pa-1)
64.4 -30.2 -11.5 0 6.5 0
-30.2 69 -4.5 0 -1.3 0
-11.5 -4.5 24.6 0 -4.3 0
0 0 0 81.6 0 -3.8
6.5 -1.3 -4.3 0 73.1 0
0 0 0 -3.8 0 60.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnPSe3 (mp-5706) 0.2289 0.003 3
Bi2(PSe3)3 (mp-28975) 0.3474 0.000 3
AlGaCl4 (mp-541111) 0.3682 0.000 3
SnPSe3 (mp-570370) 0.3796 0.000 3
SnPS3 (mp-13923) 0.4413 0.000 3
KPPbS4 (mp-638150) 0.4901 0.000 4
NaSb(PS3)2 (mp-561303) 0.5170 0.007 4
KBi(PS3)2 (mp-557437) 0.5078 0.000 4
TlBi(PS3)2 (mp-556592) 0.5230 0.000 4
NaEr(PS3)2 (mp-12384) 0.5090 0.000 4
Ga2I3 (mp-636675) 0.6116 0.000 2
GaBr2 (mp-650841) 0.3635 0.010 2
GaI2 (mp-570738) 0.4684 0.000 2
GaBr2 (mp-28384) 0.4570 0.000 2
KBiS(ClO2)2 (mp-23645) 0.6439 0.000 5
Ba6CdAg2(SnS4)4 (mp-532680) 0.7298 0.000 5
KSnSO4F (mp-557399) 0.7436 0.000 5
RbHoHS2O9 (mp-761809) 0.7497 0.080 5
CaGdTh(PO4)3 (mp-695308) 0.7404 0.016 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: Sn_d P S
Final Energy/Atom
-4.7058 eV
Corrected Energy
-102.0784 eV
-102.0784 eV = -94.1169 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 657344
  • 72835
  • 39232
Submitted by
User remarks:
  • Tin trithiophosphate(IV)

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)