Basic Information
Formula
EuTlS2
MP-ID
mp-1007900
Elements
3
Sites
4
Density
6.2547
g/cm³
Volume
111.63
ų
Cell a
4.1920
Å
Cell b
4.1920
Å
Cell c
7.7243
Å
α Angle
74.26
°
β Angle
74.26
°
γ Angle
60.00
°
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 |
|---|---|---|---|
| 12.07 | 7.3353 | 1.0 | (0,0,1) |
| 24.27 | 3.6676 | 26.4 | (0,0,2) |
| 24.86 | 3.5820 | 1.6 | (1,0,0) |
| 25.84 | 3.4476 | 64.3 | (1,1,0) |
| 29.48 | 3.0301 | 100.0 | (1,1,2) |
| 31.96 | 2.8006 | 2.6 | (1,0,2) |
| 41.17 | 2.1925 | 38.0 | (1,0,3) |
| 43.16 | 2.0960 | 23.8 | (2,1,1) |
| 43.16 | 2.0960 | 11.9 | (1,-1,0) |
| 48.37 | 1.8819 | 4.9 | (1,1,4) |
| 48.37 | 1.8819 | 9.7 | (1,0,-3) |
| 49.72 | 1.8338 | 6.7 | (0,0,4) |
| 50.13 | 1.8198 | 8.0 | (2,1,3) |
| 50.13 | 1.8198 | 16.0 | (2,1,-1) |
| 50.99 | 1.7910 | 3.6 | (2,2,2) |
| 50.99 | 1.7910 | 7.3 | (2,0,0) |
| 53.13 | 1.7238 | 6.3 | (2,2,0) |
| 53.13 | 1.7238 | 12.6 | (2,0,2) |
| 61.17 | 1.5151 | 3.9 | (2,2,4) |
| 61.17 | 1.5151 | 7.8 | (2,0,-2) |
| 64.61 | 1.4425 | 7.0 | (1,0,5) |
| 66.81 | 1.4003 | 5.6 | (2,0,4) |
| 67.92 | 1.3802 | 5.3 | (2,1,5) |
| 67.92 | 1.3802 | 10.6 | (1,-1,4) |
Energy Properties
Formation Energy/atom
-1.42989
eV/atom
Energy/atom
-6.66349
eV/atom
Energy above Hull
0.0259
eV/atom
Uncorrected Energy
-6.4120
eV/atom
Volume/atom
27.91
ų
c/a Ratio
1.8426
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0838
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.054500
μB/ų
Elastic Properties
Elastic data not available
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
0.1879
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.828%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6036
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.206
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-1007900
Reference Citation
The crystal structure and related material properties of EuTlS2 were obtained from the Materials Project database (MP-ID: mp-1007900, 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_EuTlS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19198871
_cell_length_b 4.19198871
_cell_length_c 7.72425214
_cell_angle_alpha 74.25523067
_cell_angle_beta 74.25523067
_cell_angle_gamma 59.99998885
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuTlS2
_chemical_formula_sum 'Eu1 Tl1 S2'
_cell_volume 111.63183347
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
S S2 1 0.73594200 0.73594200 0.79217400 1.0
S S3 1 0.26405800 0.26405800 0.20782600 1.0
