material

Ta2CS2

ID:

mp-7814

DOI:

10.17188/1307460

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

Tags: High pressure experimental phase Tantalum sulfide carbide (2/2/1) - 3s

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
-1.204 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
8.08 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
R3m [166]
Hall
-R 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 65.5
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.000 284.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 177.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 9.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.005 196.5
NaCl (mp-22862) <1 0 0> <1 1 0> 0.005 164.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 28.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.007 284.6
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.016 284.6
Al (mp-134) <1 0 0> <1 1 0> 0.018 164.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.026 233.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 177.7
Al (mp-134) <1 1 1> <0 0 1> 0.037 28.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.042 159.0
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.061 168.4
Au (mp-81) <1 1 1> <0 0 1> 0.062 121.6
Ni (mp-23) <1 0 0> <0 0 1> 0.063 196.5
Mg (mp-153) <1 1 0> <0 0 1> 0.070 261.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.078 327.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.082 233.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.085 196.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.092 65.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.104 164.3
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.111 261.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.111 65.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.114 37.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.114 299.4
ZnO (mp-2133) <1 1 0> <0 0 1> 0.119 149.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.131 65.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.134 149.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.135 93.6
BN (mp-984) <1 0 0> <0 0 1> 0.136 308.7
GaAs (mp-2534) <1 0 0> <1 1 0> 0.140 164.3
C (mp-48) <0 0 1> <0 0 1> 0.154 37.4
C (mp-66) <1 1 1> <0 0 1> 0.156 65.5
Ag (mp-124) <1 1 1> <0 0 1> 0.156 121.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.178 149.7
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.192 261.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.201 252.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.206 140.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.208 364.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.209 93.6
Ge (mp-32) <1 0 0> <1 1 0> 0.210 164.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.214 215.2
Mg (mp-153) <0 0 1> <0 0 1> 0.221 112.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.232 187.1
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.234 149.7
CdTe (mp-406) <1 1 0> <0 0 1> 0.237 187.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.252 164.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.253 215.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 45 2 -1 0 -0
45 242 2 1 -0 -0
2 2 5 -0 0 -0
-1 1 -0 0 -0 -0
0 -0 0 -0 0 -1
-0 -0 -0 -0 -1 99
Compliance Tensor Sij (10-12Pa-1)
4.5 -1 -1.8 30 0 0
-1 4.5 -1.8 -30 0 0
-1.8 -1.8 212.8 0 0 0
30 -30 0 4379.9 0 0
0 0 0 0 4379.9 60.1
0 0 0 0 60.1 11
Shear Modulus GV
49 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
453.24
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2CCl2 (mp-28479) 0.0628 0.000 3
Sc2NCl2 (mp-28480) 0.1005 0.000 3
Nb2CS2 (mp-5745) 0.1322 0.020 3
Na2HfN2 (mp-1029309) 0.1994 0.040 3
Nb2CS2 (mp-4384) 0.0708 0.017 3
LiAlPdF6 (mp-9055) 0.7280 0.019 4
SrLa6OsI12 (mp-567419) 0.6501 0.000 4
NaLa6OsI12 (mp-569905) 0.5694 0.000 4
LiTi(SeO)2 (mp-1072633) 0.6451 1.260 4
LiCaNiF6 (mp-608204) 0.7292 0.052 4
TiBr2 (mp-27785) 0.4160 0.034 2
CrSe2 (mvc-13180) 0.4157 0.025 2
CrSe2 (mvc-11653) 0.4156 0.026 2
CdI2 (mp-567259) 0.4261 0.002 2
CdBr2 (mp-568722) 0.4259 0.002 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: C S Ta_pv
Final Energy/Atom
-9.1768 eV
Corrected Energy
-47.2108 eV
-47.2108 eV = -45.8839 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23791
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum sulfide carbide (2/2/1) - 3s

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)