Basic Information
Formula
TaHgS2
MP-ID
mp-999139
Elements
3
Sites
4
Density
7.7143
g/cm³
Volume
95.93
ų
Cell a
9.8938
Å
Cell b
9.8938
Å
Cell c
9.8938
Å
α Angle
19.67
°
β Angle
19.67
°
γ Angle
19.67
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.12 | 9.6995 | 2.1 | (1,1,1) |
| 18.29 | 4.8497 | 93.1 | (2,2,2) |
| 27.59 | 3.2332 | 2.3 | (3,3,3) |
| 31.17 | 2.8692 | 63.5 | (1,1,0) |
| 32.99 | 2.7152 | 100.0 | (2,1,1) |
| 34.30 | 2.6147 | 2.9 | (2,2,1) |
| 37.07 | 2.4249 | 15.1 | (4,4,4) |
| 39.52 | 2.2802 | 32.7 | (3,2,3) |
| 39.52 | 2.2802 | 16.4 | (3,3,2) |
| 43.88 | 2.0635 | 40.6 | (4,3,3) |
| 54.12 | 1.6946 | 25.8 | (5,5,4) |
| 54.29 | 1.6897 | 26.3 | (1,0,-1) |
| 56.96 | 1.6166 | 7.5 | (6,6,6) |
| 57.78 | 1.5956 | 28.4 | (3,2,1) |
| 59.88 | 1.5447 | 3.5 | (5,5,6) |
| 59.88 | 1.5447 | 6.9 | (6,5,5) |
| 61.97 | 1.4975 | 1.2 | (4,3,2) |
| 63.94 | 1.4560 | 8.8 | (2,0,0) |
| 65.01 | 1.4346 | 14.2 | (2,2,0) |
| 67.57 | 1.3863 | 16.4 | (5,4,3) |
| 69.20 | 1.3576 | 9.6 | (4,2,2) |
| 72.27 | 1.3073 | 9.4 | (4,4,2) |
| 72.56 | 1.3028 | 6.5 | (7,7,6) |
| 78.97 | 1.2124 | 2.2 | (8,8,8) |
Energy Properties
Formation Energy/atom
-1.00383
eV/atom
Energy/atom
-6.11668
eV/atom
Energy above Hull
0.0320
eV/atom
Uncorrected Energy
-5.8652
eV/atom
Volume/atom
23.98
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0110
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
KVRH
18.901
GPa
GVRH
12.666
GPa
Young's Modulus E
31.060
GPa
Poisson Ratio ν
0.226
Pugh Ratio K/G
1.492
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
19.561
Lame λ
10.457
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2354
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
18.146%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4511
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.493
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999139
Reference Citation
The crystal structure and related material properties of TaHgS2 were obtained from the Materials Project database (MP-ID: mp-999139, 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_TaHgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89375134
_cell_length_b 9.89375134
_cell_length_c 9.89375142
_cell_angle_alpha 19.66702927
_cell_angle_beta 19.66702927
_cell_angle_gamma 19.66702948
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHgS2
_chemical_formula_sum 'Ta1 Hg1 S2'
_cell_volume 95.93210081
_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 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.71940500 0.71940500 0.71940500 1.0
S S3 1 0.28059500 0.28059500 0.28059500 1.0
