Ta2CS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7814 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta2CS2

MP-ID

mp-7814

Elements

Sites

Density

8.7647

g/cm³

Volume

82.99

Å³

Cell a

9.0658

Cell b

9.0658

Cell c

9.0658

α Angle

20.89

β Angle

20.89

γ Angle

20.89

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.98	8.8648	100.0	(1,1,1)
20.03	4.4324	2.5	(2,2,2)
30.25	2.9549	7.3	(3,3,3)
31.60	2.8312	15.9	(1,0,0)
31.60	2.8312	7.9	(0,0,1)
34.26	2.6174	9.5	(1,2,1)
34.26	2.6174	9.5	(2,1,1)
34.26	2.6174	9.5	(1,1,2)
35.77	2.5103	10.8	(2,1,2)
35.77	2.5103	21.6	(2,2,1)
39.55	2.2785	5.3	(2,3,2)
39.55	2.2785	5.3	(3,2,2)
39.55	2.2785	5.3	(2,2,3)
40.71	2.2162	8.4	(4,4,4)
41.77	2.1625	31.0	(3,3,2)
49.46	1.8430	2.6	(4,4,3)
51.55	1.7730	1.8	(5,5,5)
55.29	1.6614	4.1	(4,5,4)
55.29	1.6614	4.1	(5,4,4)
55.29	1.6614	4.1	(4,4,5)
55.93	1.6439	5.2	(1,-1,0)
55.93	1.6439	5.2	(0,1,-1)
55.93	1.6439	5.2	(1,0,-1)
56.97	1.6164	2.7	(2,0,1)

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Energy Properties

Formation Energy/atom

-1.13144

eV/atom

Energy/atom

-9.37937

eV/atom

Energy above Hull

0.0016

eV/atom

Uncorrected Energy

-25.6800

eV/atom

Volume/atom

16.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

37.686

GPa

G_VRH

23.281

GPa

Young's Modulus E

57.917

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.619

Vickers Hardness Est.

4.178

GPa

Ductility

Ductile

Anisotropy

-72.725

Lame λ

22.165

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4320

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5243

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.393

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.413

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-72.7250

Homogeneous Poisson ν

0.2440

Debye Temperature

211.0

Sound Velocity

1,808.1

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (5)

aaadmuog aaadstqw aaaemask aaaeumha aaafxhwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7814

Reference Citation

The crystal structure and related material properties of Ta2CS2 were obtained from the Materials Project database (MP-ID: mp-7814, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ta2CS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06577665
_cell_length_b   9.06577697
_cell_length_c   9.06577615
_cell_angle_alpha   20.89478500
_cell_angle_beta   20.89477939
_cell_angle_gamma   20.89478769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CS2
_chemical_formula_sum   'Ta2 C1 S2'
_cell_volume   82.98936822
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ta  Ta0  1  0.62216310  0.62216310  0.62216310  1.0
  Ta  Ta1  1  0.37783690  0.37783690  0.37783690  1.0
  C  C2  1  0.00000000  -0.00000000  -0.00000000  1.0
  S  S3  1  0.77142196  0.77142196  0.77142196  1.0
  S  S4  1  0.22857804  0.22857804  0.22857804  1.0

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