Basic Information
Formula
LaTlCd
MP-ID
mp-1018753
Elements
3
Sites
6
Density
8.8945
g/cm³
Volume
170.15
ų
Cell a
4.9991
Å
Cell b
4.9981
Å
Cell c
7.8639
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
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 |
|---|---|---|---|
| 22.61 | 3.9320 | 19.4 | (0,0,0,2) |
| 23.46 | 3.7924 | 11.6 | (1,0,-1,1) |
| 23.46 | 3.7918 | 5.8 | (0,1,-1,1) |
| 30.72 | 2.9106 | 100.0 | (1,0,-1,2) |
| 30.72 | 2.9103 | 50.0 | (0,1,-1,2) |
| 35.93 | 2.4995 | 38.8 | (2,-1,-1,0) |
| 35.94 | 2.4991 | 77.5 | (1,1,-2,0) |
| 40.22 | 2.2423 | 3.1 | (1,0,-1,3) |
| 40.22 | 2.2422 | 1.5 | (0,1,-1,3) |
| 42.87 | 2.1094 | 7.4 | (2,-1,-1,2) |
| 42.88 | 2.1091 | 7.4 | (1,-2,1,2) |
| 42.88 | 2.1091 | 7.4 | (1,1,-2,2) |
| 43.36 | 2.0869 | 1.3 | (2,-2,0,1) |
| 43.36 | 2.0869 | 1.3 | (2,0,-2,1) |
| 43.37 | 2.0865 | 1.3 | (0,2,-2,1) |
| 46.17 | 1.9660 | 19.1 | (0,0,0,4) |
| 47.98 | 1.8962 | 29.0 | (2,0,-2,2) |
| 47.99 | 1.8959 | 14.5 | (0,2,-2,2) |
| 55.02 | 1.6691 | 1.4 | (2,0,-2,3) |
| 57.53 | 1.6020 | 1.2 | (3,-1,-2,1) |
| 57.54 | 1.6018 | 1.2 | (2,1,-3,1) |
| 59.85 | 1.5453 | 17.6 | (2,-1,-1,4) |
| 59.86 | 1.5452 | 17.6 | (1,-2,1,4) |
| 59.86 | 1.5452 | 17.6 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.34859
eV/atom
Energy/atom
-3.10442
eV/atom
Energy above Hull
0.0181
eV/atom
Uncorrected Energy
-34.8137
eV/atom
Volume/atom
28.36
ų
c/a Ratio
1.5731
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2588
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 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
0.2574
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.476%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2632
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.964
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018753
Reference Citation
The crystal structure and related material properties of LaTlCd were obtained from the Materials Project database (MP-ID: mp-1018753, 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_LaTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99907948
_cell_length_b 4.99812127
_cell_length_c 7.86390616
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00634870
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTlCd
_chemical_formula_sum 'La2 Tl2 Cd2'
_cell_volume 170.15236802
_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
La La0 1 -0.00000000 -0.00000000 0.50000000 1.0
La La1 1 -0.00000000 -0.00000000 -0.00000000 1.0
Tl Tl2 1 0.33332223 0.66664546 0.75000000 1.0
Tl Tl3 1 0.66667777 0.33335554 0.25000000 1.0
Cd Cd4 1 0.33329641 0.66659283 0.25000000 1.0
Cd Cd5 1 0.66670459 0.33340717 0.75000000 1.0
