Basic Information
Formula
NdTlCd
MP-ID
mp-1018819
Elements
3
Sites
6
Density
9.4793
g/cm³
Volume
161.52
ų
Cell a
4.9463
Å
Cell b
4.9457
Å
Cell c
7.6246
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 |
|---|---|---|---|
| 23.33 | 3.8123 | 33.2 | (0,0,0,2) |
| 23.83 | 3.7345 | 5.6 | (1,0,-1,-1) |
| 23.83 | 3.7345 | 5.6 | (1,-1,0,1) |
| 23.83 | 3.7345 | 11.3 | (1,0,-1,1) |
| 23.83 | 3.7342 | 5.6 | (0,1,-1,-1) |
| 23.83 | 3.7341 | 5.6 | (0,1,-1,1) |
| 31.41 | 2.8478 | 100.0 | (1,0,-1,-2) |
| 31.41 | 2.8478 | 50.0 | (1,0,-1,2) |
| 31.41 | 2.8478 | 50.0 | (1,-1,0,-2) |
| 31.41 | 2.8476 | 50.1 | (0,1,-1,-2) |
| 31.42 | 2.8476 | 50.1 | (0,1,-1,2) |
| 36.33 | 2.4731 | 78.5 | (2,-1,-1,0) |
| 36.33 | 2.4729 | 78.5 | (1,1,-2,0) |
| 36.33 | 2.4729 | 78.5 | (1,-2,1,0) |
| 41.31 | 2.1858 | 2.9 | (1,0,-1,-3) |
| 41.31 | 2.1857 | 2.9 | (1,0,-1,3) |
| 41.31 | 2.1857 | 1.4 | (0,1,-1,-3) |
| 41.31 | 2.1857 | 1.4 | (0,1,-1,3) |
| 43.62 | 2.0748 | 12.9 | (2,-1,-1,2) |
| 43.63 | 2.0746 | 12.9 | (1,1,-2,-2) |
| 43.63 | 2.0746 | 12.9 | (1,1,-2,2) |
| 43.91 | 2.0619 | 1.2 | (2,0,-2,-1) |
| 43.91 | 2.0619 | 1.2 | (2,-2,0,1) |
| 43.91 | 2.0619 | 2.5 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.31573
eV/atom
Energy/atom
-3.01560
eV/atom
Energy above Hull
0.0163
eV/atom
Uncorrected Energy
-34.6639
eV/atom
Volume/atom
26.92
ų
c/a Ratio
1.5415
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0053
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
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
0.2754
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.248%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2444
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.286
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-1018819
Reference Citation
The crystal structure and related material properties of NdTlCd were obtained from the Materials Project database (MP-ID: mp-1018819, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NdTlCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94628304
_cell_length_b 4.94569675
_cell_length_c 7.62462578
_cell_angle_alpha 90.00063989
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00391470
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdTlCd
_chemical_formula_sum 'Nd2 Tl2 Cd2'
_cell_volume 161.52452772
_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 0.33321503 0.66643007 0.74998871 1.0
Tl Tl3 1 0.66678497 0.33356993 0.25001129 1.0
Cd Cd4 1 0.33335708 0.66671316 0.25001968 1.0
Cd Cd5 1 0.66664292 0.33328684 0.74998032 1.0
