material

Ta2CS2

ID:

mp-559976

DOI:

10.17188/1271174


Tags: 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
NM
Formation Energy / Atom
-1.193 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
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

Electronic Structure

Topological data for ICSD ID 23790 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR
* Topological insulator
Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
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 -1.3 12.2 0 0
-0.9 4.3 -1.3 -12.2 0 0
-1.3 -1.3 109.3 0 0 0
12.2 -12.2 0 785.3 0 0
0 0 0 0 785.3 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
Sc2NCl2 (mp-28480) 0.1985 0.000 3
Lu2CCl2 (mp-573376) 0.1885 0.000 3
Nb2CS2 (mp-5745) 0.1505 0.022 3
Zr2Te2P (mp-16765) 0.1686 0.000 3
Ti2Te2P (mp-12527) 0.0556 0.000 3
SrLa6OsI12 (mp-567419) 0.7022 0.000 4
NaLa6OsI12 (mp-569905) 0.5810 0.000 4
LiTi(SeO)2 (mp-1072633) 0.7359 1.437 4
Na2Cl (mp-990084) 0.3481 0.101 2
CdI2 (mp-568289) 0.3724 0.008 2
Cd13I28 (mp-703595) 0.3706 0.033 2
CrSe2 (mp-1009581) 0.3496 0.189 2
ZrSe2 (mp-2076) 0.3527 0.000 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: Ta_pv C S
Final Energy/Atom
-9.1707 eV
Corrected Energy
-47.1806 eV
-47.1806 eV = -45.8537 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23790
Submitted by
User remarks:
  • 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)