Basic Information
Formula
NdTlZn
MP-ID
mp-1018821
Elements
3
Sites
6
Density
9.2824
g/cm³
Volume
148.13
ų
Cell a
4.7099
Å
Cell b
4.7106
Å
Cell c
7.7094
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 |
|---|---|---|---|
| 23.07 | 3.8547 | 11.4 | (0,0,0,2) |
| 24.69 | 3.6059 | 14.7 | (0,1,-1,1) |
| 24.69 | 3.6055 | 29.2 | (1,0,-1,1) |
| 31.94 | 2.8018 | 49.9 | (0,1,-1,2) |
| 31.94 | 2.8016 | 100.0 | (1,0,-1,2) |
| 38.21 | 2.3553 | 67.9 | (1,1,-2,0) |
| 38.22 | 2.3550 | 34.0 | (2,-1,-1,0) |
| 41.53 | 2.1744 | 3.9 | (0,1,-1,3) |
| 41.53 | 2.1743 | 7.7 | (1,0,-1,3) |
| 45.11 | 2.0098 | 8.0 | (1,1,-2,2) |
| 45.12 | 2.0096 | 4.0 | (2,-1,-1,2) |
| 46.03 | 1.9720 | 2.9 | (0,2,-2,1) |
| 46.03 | 1.9717 | 5.9 | (2,0,-2,1) |
| 47.16 | 1.9273 | 18.7 | (0,0,0,4) |
| 50.63 | 1.8030 | 13.8 | (0,2,-2,2) |
| 50.64 | 1.8028 | 27.5 | (2,0,-2,2) |
| 57.70 | 1.5977 | 1.5 | (0,2,-2,3) |
| 57.71 | 1.5975 | 3.1 | (2,0,-2,3) |
| 61.31 | 1.5120 | 2.7 | (1,2,-3,1) |
| 61.31 | 1.5119 | 2.6 | (2,1,-3,1) |
| 61.32 | 1.5118 | 2.6 | (3,-1,-2,1) |
| 62.24 | 1.4916 | 32.5 | (1,1,-2,4) |
| 62.25 | 1.4915 | 16.3 | (2,-1,-1,4) |
| 64.62 | 1.4423 | 1.1 | (0,1,-1,5) |
Energy Properties
Formation Energy/atom
-0.33705
eV/atom
Energy/atom
-3.13684
eV/atom
Energy above Hull
0.0238
eV/atom
Uncorrected Energy
-30.9409
eV/atom
Volume/atom
24.69
ų
c/a Ratio
1.6369
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1721
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001160
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 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
0.3109
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.129%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2337
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.132
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-1018821
Reference Citation
The crystal structure and related material properties of NdTlZn were obtained from the Materials Project database (MP-ID: mp-1018821, 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_NdTlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70989013
_cell_length_b 4.71056898
_cell_length_c 7.70936014
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99523298
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTlZn
_chemical_formula_sum 'Nd2 Tl2 Zn2'
_cell_volume 148.13373378
_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
Nd Nd0 1 0.00000000 -0.00000000 0.50000000 1.0
Nd Nd1 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.33350267 0.66700534 0.25000000 1.0
Tl Tl3 1 0.66649733 0.33299466 0.75000000 1.0
Zn Zn4 1 0.33319655 0.66639210 0.75000000 1.0
Zn Zn5 1 0.66680345 0.33360790 0.25000000 1.0
