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TmZn2CdIr2

高熵材料 HEA

MP-ID: mp-3251008 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
TmZn2CdIr2
MP-ID
mp-3251008
Elements
4
Sites
6
Density
13.2001
g/cm³
Volume
100.21
ų
Cell a
5.6043
Å
Cell b
5.1650
Å
Cell c
5.1650
Å
α Angle
59.00
°
β Angle
57.14
°
γ Angle
57.14
°
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)
2θd (Å)Ihkl
20.26 4.3823 3.7 (1,1,1)
21.56 4.1211 25.7 (0,1,0)
23.62 3.7666 1.5 (1,1,0)
25.34 3.5152 10.6 (0,1,1)
34.91 2.5699 32.6 (1,2,1)
35.29 2.5433 26.8 (0,1,-1)
38.86 2.3172 100.0 (2,2,1)
41.03 2.1997 32.7 (1,2,0)
41.20 2.1912 39.6 (2,2,2)
41.78 2.1621 12.6 (1,2,2)
42.47 2.1285 43.4 (0,2,1)
43.94 2.0606 26.8 (0,2,0)
48.33 1.8833 4.7 (2,2,0)
52.03 1.7576 2.3 (0,2,2)
54.11 1.6949 1.5 (2,3,2)
54.11 1.6949 1.5 (2,0,-1)
55.34 1.6601 8.2 (2,3,1)
55.77 1.6483 2.1 (0,2,-1)
58.85 1.5692 7.2 (3,3,2)
62.36 1.4890 10.3 (2,3,3)
63.09 1.4735 1.5 (1,0,3)
63.09 1.4735 4.4 (1,1,-2)
63.15 1.4722 2.2 (3,1,3)
63.15 1.4722 6.7 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.55456
eV/atom
Energy/atom
-30.18222
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.1822
eV/atom
Volume/atom
16.70
ų
c/a Ratio
0.9216

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

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
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
3.7346
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.344%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3355
smaller = more stable mixing
VEC
11.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.576
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahczeu

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3251008
Reference Citation

The crystal structure and related material properties of TmZn2CdIr2 were obtained from the Materials Project database (MP-ID: mp-3251008, 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
Raw CIF Data 
# generated using pymatgen
data_TmZn2CdIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60429312
_cell_length_b   5.16502709
_cell_length_c   5.16502727
_cell_angle_alpha   58.99901415
_cell_angle_beta   57.14443468
_cell_angle_gamma   57.14443539
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZn2CdIr2
_chemical_formula_sum   'Tm1 Zn2 Cd1 Ir2'
_cell_volume   100.20981075
_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  0.23728743  0.26271257  0.26271257  1.0
  Zn  Zn1  1  0.62954348  0.61756579  0.12334725  1.0
  Zn  Zn2  1  0.62954348  0.12334725  0.61756579  1.0
  Cd  Cd3  1  0.99906184  0.00093816  0.00093816  1.0
  Ir  Ir4  1  0.12614771  0.62271812  0.62271812  1.0
  Ir  Ir5  1  0.62841605  0.62271812  0.62271812  1.0
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