Basic Information
Formula
SmTlCd
MP-ID
mp-1019255
Elements
3
Sites
6
Density
9.8710
g/cm³
Volume
157.17
ų
Cell a
4.9307
Å
Cell b
4.9304
Å
Cell c
7.4656
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 23.84 | 3.7328 | 14.9 | (0,0,0,2) |
| 24.01 | 3.7066 | 11.0 | (1,0,-1,1) |
| 24.01 | 3.7064 | 5.5 | (0,1,-1,1) |
| 31.84 | 2.8104 | 100.0 | (1,0,-1,2) |
| 31.84 | 2.8103 | 50.0 | (0,1,-1,2) |
| 36.44 | 2.4654 | 39.8 | (2,-1,-1,0) |
| 36.45 | 2.4652 | 79.7 | (1,1,-2,0) |
| 42.02 | 2.1501 | 2.8 | (1,0,-1,3) |
| 42.02 | 2.1500 | 1.4 | (0,1,-1,3) |
| 44.02 | 2.0572 | 5.9 | (2,-1,-1,2) |
| 44.02 | 2.0571 | 11.8 | (1,1,-2,2) |
| 44.12 | 2.0527 | 2.4 | (2,0,-2,1) |
| 44.12 | 2.0526 | 1.2 | (0,2,-2,1) |
| 48.79 | 1.8664 | 17.4 | (0,0,0,4) |
| 49.16 | 1.8533 | 29.8 | (2,0,-2,2) |
| 49.16 | 1.8532 | 14.9 | (0,2,-2,2) |
| 56.82 | 1.6204 | 1.2 | (2,0,-2,3) |
| 58.51 | 1.5775 | 1.2 | (3,-1,-2,1) |
| 58.51 | 1.5774 | 1.2 | (2,1,-3,1) |
| 58.51 | 1.5774 | 1.1 | (1,2,-3,1) |
| 62.41 | 1.4881 | 16.6 | (2,-1,-1,4) |
| 62.41 | 1.4880 | 33.1 | (1,1,-2,4) |
| 62.72 | 1.4814 | 14.3 | (3,-1,-2,2) |
| 62.72 | 1.4814 | 14.3 | (2,1,-3,2) |
Energy Properties
Formation Energy/atom
-0.29929
eV/atom
Energy/atom
-2.98265
eV/atom
Energy above Hull
0.0164
eV/atom
Uncorrected Energy
-34.7491
eV/atom
Volume/atom
26.20
ų
c/a Ratio
1.5141
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0039
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
52.820
GPa
GVRH
28.712
GPa
Young's Modulus E
72.923
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.840
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.346
Lame λ
33.679
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.4638
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.248%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2304
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.234
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019255
Reference Citation
The crystal structure and related material properties of SmTlCd were obtained from the Materials Project database (MP-ID: mp-1019255, 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_SmTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93072322
_cell_length_b 4.93038338
_cell_length_c 7.46563114
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00228013
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTlCd
_chemical_formula_sum 'Sm2 Tl2 Cd2'
_cell_volume 157.17320054
_cell_formula_units_Z 2
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
Sm Sm0 1 -0.00000000 -0.00000000 0.50000000 1.0
Sm Sm1 1 -0.00000000 -0.00000000 -0.00000000 1.0
Tl Tl2 1 0.33330572 0.66660944 0.75000000 1.0
Tl Tl3 1 0.66669428 0.33339056 0.25000000 1.0
Cd Cd4 1 0.33332088 0.66664176 0.25000000 1.0
Cd Cd5 1 0.66667912 0.33335824 0.75000000 1.0
