Basic Information
Formula
CeTlZn
MP-ID
mp-1018669
Elements
3
Sites
6
Density
9.0277
g/cm³
Volume
150.80
ų
Cell a
4.8286
Å
Cell b
4.8286
Å
Cell c
7.4683
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 |
|---|---|---|---|
| 23.83 | 3.7341 | 8.0 | (0,0,0,2) |
| 24.40 | 3.6487 | 31.8 | (1,0,-1,1) |
| 32.14 | 2.7853 | 100.0 | (1,0,-1,2) |
| 37.24 | 2.4143 | 75.0 | (2,-1,-1,0) |
| 42.25 | 2.1391 | 7.8 | (1,0,-1,3) |
| 44.70 | 2.0274 | 6.2 | (2,-1,-1,2) |
| 44.70 | 2.0274 | 3.1 | (1,1,-2,2) |
| 45.03 | 2.0134 | 2.2 | (2,-2,0,1) |
| 45.03 | 2.0134 | 4.4 | (2,0,-2,1) |
| 48.77 | 1.8671 | 11.6 | (0,0,0,4) |
| 49.99 | 1.8243 | 9.7 | (2,-2,0,2) |
| 49.99 | 1.8243 | 19.3 | (2,0,-2,2) |
| 57.57 | 1.6011 | 3.3 | (2,0,-2,3) |
| 59.81 | 1.5463 | 2.0 | (3,-2,-1,1) |
| 59.81 | 1.5463 | 4.0 | (3,-1,-2,1) |
| 62.93 | 1.4769 | 21.6 | (2,-1,-1,4) |
| 62.93 | 1.4769 | 10.8 | (1,1,-2,4) |
| 63.96 | 1.4555 | 9.2 | (3,-2,-1,2) |
| 63.96 | 1.4555 | 18.4 | (3,-1,-2,2) |
| 66.47 | 1.4066 | 2.2 | (1,0,-1,5) |
| 67.16 | 1.3939 | 4.4 | (3,-3,0,0) |
| 67.16 | 1.3939 | 8.9 | (3,0,-3,0) |
| 70.59 | 1.3343 | 2.5 | (3,-1,-2,3) |
| 70.59 | 1.3343 | 1.2 | (2,1,-3,3) |
Energy Properties
Formation Energy/atom
-0.23226
eV/atom
Energy/atom
-3.42165
eV/atom
Energy above Hull
0.0340
eV/atom
Uncorrected Energy
-3.4217
eV/atom
Volume/atom
25.13
ų
c/a Ratio
1.5467
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1496
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 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
0.2748
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.129%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2431
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.901
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-1018669
Reference Citation
The crystal structure and related material properties of CeTlZn were obtained from the Materials Project database (MP-ID: mp-1018669, 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_CeTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82857868
_cell_length_b 4.82857868
_cell_length_c 7.46827500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000935
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeTlZn
_chemical_formula_sum 'Ce2 Tl2 Zn2'
_cell_volume 150.79589440
_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
Ce Ce0 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.33333300 0.66666700 0.25000000 1.0
Tl Tl3 1 0.66666700 0.33333300 0.75000000 1.0
Zn Zn4 1 0.33333300 0.66666700 0.75000000 1.0
Zn Zn5 1 0.66666700 0.33333300 0.25000000 1.0
