Basic Information
Formula
PrTlCd
MP-ID
mp-1018942
Elements
3
Sites
6
Density
9.2359
g/cm³
Volume
164.58
ų
Cell a
4.9638
Å
Cell b
4.9647
Å
Cell c
7.7111
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.99
°
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 |
|---|---|---|---|
| 23.07 | 3.8556 | 17.5 | (0,0,0,2) |
| 23.69 | 3.7554 | 5.7 | (0,1,-1,1) |
| 23.70 | 3.7549 | 11.3 | (1,0,-1,1) |
| 31.16 | 2.8706 | 50.0 | (0,1,-1,2) |
| 31.16 | 2.8703 | 100.0 | (1,0,-1,2) |
| 36.19 | 2.4824 | 78.1 | (1,1,-2,0) |
| 36.19 | 2.4819 | 39.0 | (2,-1,-1,0) |
| 40.90 | 2.2062 | 1.5 | (0,1,-1,3) |
| 40.91 | 2.2061 | 2.9 | (1,0,-1,3) |
| 43.35 | 2.0872 | 6.8 | (1,1,-2,2) |
| 43.35 | 2.0872 | 6.8 | (1,-2,1,2) |
| 43.36 | 2.0869 | 6.7 | (2,-1,-1,2) |
| 43.71 | 2.0709 | 1.2 | (0,2,-2,1) |
| 43.72 | 2.0706 | 1.2 | (2,0,-2,1) |
| 43.72 | 2.0706 | 1.2 | (2,-2,0,1) |
| 47.14 | 1.9278 | 18.5 | (0,0,0,4) |
| 48.48 | 1.8777 | 14.6 | (0,2,-2,2) |
| 48.49 | 1.8775 | 29.3 | (2,0,-2,2) |
| 58.00 | 1.5902 | 1.2 | (1,2,-3,1) |
| 58.01 | 1.5899 | 1.2 | (3,-1,-2,1) |
| 60.84 | 1.5226 | 34.3 | (1,1,-2,4) |
| 60.84 | 1.5225 | 17.2 | (2,-1,-1,4) |
| 61.97 | 1.4975 | 14.0 | (1,2,-3,2) |
| 61.97 | 1.4974 | 7.0 | (2,1,-3,2) |
Energy Properties
Formation Energy/atom
-0.43305
eV/atom
Energy/atom
-34.66246
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-34.6625
eV/atom
Volume/atom
27.43
ų
c/a Ratio
1.5535
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1884
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 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
1.3841
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.248%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2491
smaller = more stable mixing
VEC
6.000
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-1018942
Reference Citation
The crystal structure and related material properties of PrTlCd were obtained from the Materials Project database (MP-ID: mp-1018942, 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_PrTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96382841
_cell_length_b 4.96469751
_cell_length_c 7.71113464
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99420267
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTlCd
_chemical_formula_sum 'Pr2 Tl2 Cd2'
_cell_volume 164.58256946
_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
Pr Pr0 1 -0.00000000 -0.00000000 0.50000000 1.0
Pr Pr1 1 -0.00000000 -0.00000000 0.00000000 1.0
Tl Tl2 1 0.33331636 0.66663372 0.74999800 1.0
Tl Tl3 1 0.66668364 0.33336628 0.25000200 1.0
Cd Cd4 1 0.33327375 0.66654551 0.25000100 1.0
Cd Cd5 1 0.66672625 0.33345449 0.74999900 1.0
