material

ScPS4

ID:

mp-6999

DOI:

10.17188/1285563

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Scandium tetrathiophosphate

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
-1.375 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
2.22 g/cm3

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

Decomposes To
Stable
Band Gap
1.942 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 67559 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 0> <1 0 0> 0.003 197.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.003 219.7
Cu (mp-30) <1 0 0> <1 0 0> 0.003 197.6
TbScO3 (mp-31119) <0 0 1> <1 -1 0> 0.004 220.4
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.004 304.3
DyScO3 (mp-31120) <0 0 1> <1 -1 0> 0.005 220.4
BaTiO3 (mp-5986) <1 0 0> <1 -1 0> 0.005 220.4
SiC (mp-11714) <1 1 1> <0 1 0> 0.006 330.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.007 197.6
PbSe (mp-2201) <1 1 0> <1 1 1> 0.007 219.7
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.009 282.9
GaSe (mp-1943) <0 0 1> <0 1 0> 0.010 188.6
AlN (mp-661) <1 1 1> <1 0 0> 0.010 197.6
GdScO3 (mp-5690) <0 0 1> <1 -1 0> 0.011 220.4
GaSb (mp-1156) <1 1 0> <1 1 1> 0.012 219.7
ZnO (mp-2133) <1 1 1> <0 1 -1> 0.012 63.7
BaF2 (mp-1029) <1 0 0> <0 1 -1> 0.012 318.3
BaTiO3 (mp-5986) <1 1 1> <1 1 -1> 0.013 228.7
C (mp-48) <0 0 1> <1 0 0> 0.014 247.0
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.015 250.8
PbS (mp-21276) <1 1 1> <1 -1 -1> 0.015 249.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.015 141.5
CdSe (mp-2691) <1 1 0> <1 1 1> 0.016 219.7
ZnO (mp-2133) <1 0 0> <0 1 0> 0.017 188.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.021 345.8
LiGaO2 (mp-5854) <0 1 1> <1 0 -1> 0.021 128.8
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.027 219.7
AlN (mp-661) <1 1 0> <1 0 0> 0.027 247.0
BN (mp-984) <1 0 0> <1 0 -1> 0.027 193.1
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.029 304.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.030 313.5
Ga2O3 (mp-886) <1 0 -1> <1 0 -1> 0.030 193.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.030 345.8
DyScO3 (mp-31120) <1 0 1> <1 -1 -1> 0.031 166.4
InP (mp-20351) <1 1 1> <1 -1 -1> 0.031 249.7
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.031 182.6
LiF (mp-1138) <1 1 1> <0 1 -1> 0.033 254.6
Ag (mp-124) <1 1 0> <1 1 0> 0.033 313.5
BN (mp-984) <1 1 1> <0 1 0> 0.036 235.8
Mg (mp-153) <0 0 1> <1 0 1> 0.036 190.8
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.036 304.3
BaTiO3 (mp-5986) <1 1 0> <0 1 -1> 0.036 191.0
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.037 318.1
WS2 (mp-224) <0 0 1> <1 0 1> 0.037 254.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.037 254.5
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.038 284.8
SiC (mp-8062) <1 1 0> <1 1 1> 0.038 219.7
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.038 292.9
LaF3 (mp-905) <0 0 1> <0 1 -1> 0.039 318.3
C (mp-66) <1 0 0> <0 1 0> 0.040 188.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 2 2 -0 0 0
2 39 2 4 -0 -1
2 2 64 14 0 0
-0 4 14 17 -1 -0
0 -0 0 -1 1 0
0 -1 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
390.9 -21.7 -13.3 23.4 -39.9 -103.7
-21.7 27.4 0.9 -7 4.8 20.3
-13.3 0.9 19.6 -17.3 -19.5 -1.1
23.4 -7 -17.3 79.3 79.6 10
-39.9 4.8 -19.5 79.6 1654.4 -68.6
-103.7 20.3 -1.1 10 -68.6 1102.3
Shear Modulus GV
10 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
34.81
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LaOsN3 (mp-989632) 0.6826 0.021 3
LuPS4 (mp-30287) 0.2476 0.000 3
MnPO4 (mp-697761) 0.7130 0.129 3
Ge(PbS2)2 (mp-560370) 0.7301 0.000 3
Cs3DyO3 (mp-779546) 0.7405 0.009 3
CaBiAsO6 (mvc-11848) 0.5440 0.114 4
CsGdSiS4 (mp-630711) 0.6383 0.000 4
Ti2Ag2P2S11 (mp-623058) 0.5155 0.003 4
CsTaPS6 (mp-553976) 0.6490 0.001 4
CsErSiS4 (mp-16972) 0.6175 0.000 4
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: P S Sc_sv
Final Energy/Atom
-5.6417 eV
Corrected Energy
-73.0076 eV
-73.0076 eV = -67.6999 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67559
Submitted by
User remarks:
  • Scandium tetrathiophosphate

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)