TmZn2CdNi2
High-Entropy Materials HEAMP-ID: mp-3249027 · Space group: Imm2 (#44)
Basic Information
Formula
TmZn2CdNi2
MP-ID
mp-3249027
Elements
4
Sites
6
Density
9.7108
g/cm³
Volume
90.55
ų
Cell a
5.1335
Å
Cell b
5.0163
Å
Cell c
5.0163
Å
α Angle
60.45
°
β Angle
59.22
°
γ Angle
59.22
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 21.48 | 4.1366 | 10.7 | (1,0,0) |
| 21.71 | 4.0928 | 12.2 | (0,1,0) |
| 24.73 | 3.6003 | 4.6 | (1,1,0) |
| 25.50 | 3.4925 | 3.0 | (0,1,1) |
| 34.96 | 2.5668 | 29.2 | (2,1,1) |
| 35.55 | 2.5253 | 23.4 | (0,1,-1) |
| 35.82 | 2.5068 | 100.0 | (1,0,-1) |
| 41.53 | 2.1745 | 88.1 | (2,1,0) |
| 41.91 | 2.1554 | 99.6 | (1,1,-1) |
| 42.64 | 2.1204 | 40.6 | (1,-1,-1) |
| 42.76 | 2.1145 | 46.4 | (0,2,1) |
| 43.77 | 2.0683 | 15.7 | (2,0,0) |
| 43.77 | 2.0683 | 15.7 | (2,2,2) |
| 44.26 | 2.0464 | 11.5 | (0,2,0) |
| 44.26 | 2.0464 | 11.5 | (0,0,2) |
| 56.38 | 1.6320 | 3.0 | (2,0,-1) |
| 56.68 | 1.6239 | 1.8 | (1,0,-2) |
| 63.26 | 1.4701 | 18.8 | (3,1,0) |
| 64.02 | 1.4544 | 18.0 | (1,1,-2) |
| 64.55 | 1.4438 | 4.0 | (2,-1,-1) |
| 64.55 | 1.4438 | 4.0 | (2,3,3) |
| 64.92 | 1.4363 | 9.4 | (0,3,1) |
| 67.46 | 1.3883 | 23.3 | (3,2,0) |
| 67.92 | 1.3800 | 19.5 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.38547
eV/atom
Energy/atom
-16.55391
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5539
eV/atom
Volume/atom
15.09
ų
c/a Ratio
0.9772
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
4.2472
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.778%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2208
smaller = more stable mixing
VEC
11.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.147
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249027
Reference Citation
The crystal structure and related material properties of TmZn2CdNi2 were obtained from the Materials Project database (MP-ID: mp-3249027, 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_TmZn2CdNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13351741
_cell_length_b 5.01629566
_cell_length_c 5.01629541
_cell_angle_alpha 60.45334203
_cell_angle_beta 59.22393074
_cell_angle_gamma 59.22393210
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZn2CdNi2
_chemical_formula_sum 'Tm1 Zn2 Cd1 Ni2'
_cell_volume 90.55251895
_cell_formula_units_Z 1
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
Tm Tm0 1 0.24199552 0.25800448 0.25800448 1.0
Zn Zn1 1 0.62773771 0.62270288 0.12182170 1.0
Zn Zn2 1 0.62773771 0.12182170 0.62270288 1.0
Cd Cd3 1 0.00122349 0.99877651 0.99877651 1.0
Ni Ni4 1 0.12436443 0.62434771 0.62434771 1.0
Ni Ni5 1 0.62694114 0.62434771 0.62434771 1.0
