material

Ta2CS2

ID:

mp-559976

DOI:

10.17188/1271174


Tags: High pressure experimental phase Tantalum sulfide carbide (2/2/1) - 1s

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
-1.194 eV

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

Energy Above Hull / Atom
0.010 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
8.68 g/cm3

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

Decomposes To
Ta2CS2
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 9.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 28.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.000 58.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 65.6
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.005 277.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.005 88.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.008 178.1
InP (mp-20351) <1 0 0> <1 0 0> 0.013 323.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.014 178.1
Al (mp-134) <1 1 1> <0 0 1> 0.018 28.1
ZnO (mp-2133) <1 1 1> <1 1 1> 0.018 155.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.022 264.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.024 264.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.025 305.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.026 205.8
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.027 339.4
GaSe (mp-1943) <1 1 1> <1 0 0> 0.032 117.6
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.033 254.6
GaSe (mp-1943) <1 1 0> <1 0 0> 0.033 117.6
GaSe (mp-1943) <1 0 0> <1 1 0> 0.034 203.7
SiC (mp-11714) <1 1 1> <1 0 1> 0.035 216.0
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.038 216.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.039 216.0
GaSe (mp-1943) <1 0 1> <1 1 0> 0.039 203.7
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.040 216.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.044 294.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.045 234.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.049 323.4
Al (mp-134) <1 0 0> <0 0 1> 0.049 178.1
Ag (mp-124) <1 1 0> <1 1 1> 0.053 310.7
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.053 264.6
Ni (mp-23) <1 0 0> <0 0 1> 0.057 196.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.058 147.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.059 65.6
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.060 258.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.060 294.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 1> 0.065 216.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.072 216.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.074 65.6
C (mp-48) <1 0 0> <1 0 1> 0.075 154.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.076 37.5
TiO2 (mp-390) <1 1 1> <1 0 1> 0.077 216.0
Cu (mp-30) <1 1 0> <1 0 1> 0.081 216.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.086 168.7
Mg (mp-153) <1 1 0> <0 0 1> 0.088 262.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.089 150.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.089 196.8
Au (mp-81) <1 1 1> <0 0 1> 0.089 121.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.090 65.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 46 4 -3 0 -0
46 251 4 3 -0 -0
4 4 9 0 0 -0
-3 3 0 1 -0 -0
0 -0 0 -0 1 -3
-0 -0 -0 -0 -3 103
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.9 -1.4 12.2 0 0
-0.9 4.3 -1.4 -12.2 0 0
-1.4 -1.4 109.1 0 0 0
12.2 -12.2 0 785.4 0 0
0 0 0 0 785.4 24.4
0 0 0 0 24.4 10.5
Shear Modulus GV
52 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
39 GPa
Elastic Anisotropy
91.63
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSmAlF6 (mp-8315) 0.7033 0.248 4
NaLa6OsI12 (mp-569905) 0.6095 0.000 4
SrLa6OsI12 (mp-567419) 0.7043 0.000 4
Cd13I28 (mp-703595) 0.3252 0.033 2
NbS2 (mp-995122) 0.3282 0.037 2
TiTe2 (mp-1907) 0.3288 0.000 2
VTe2 (mp-1008626) 0.3465 0.015 2
ZrTe2 (mp-1018107) 0.3610 0.000 2
Ti2Te2P (mp-12527) 0.0550 0.000 3
Sc2NCl2 (mp-28480) 0.1971 0.000 3
Zr2Te2P (mp-16765) 0.1875 0.000 3
Nb2CS2 (mp-4384) 0.2401 0.017 3
Nb2CS2 (mp-5745) 0.1545 0.020 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: Ta_pv C S
Final Energy/Atom
-9.1672 eV
Corrected Energy
-47.1627 eV
-47.1627 eV = -45.8358 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23790
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum sulfide carbide (2/2/1) - 1s

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)