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Tb2ZnIrRh

High-Entropy Materials HEA

MP-ID: mp-3246714 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tb2ZnIrRh
MP-ID
mp-3246714
Elements
4
Sites
5
Density
11.3213
g/cm³
Volume
99.50
ų
Cell a
5.4564
Å
Cell b
5.4564
Å
Cell c
5.4564
Å
α Angle
135.54
°
β Angle
115.10
°
γ Angle
82.08
°
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
18.60 4.7714 9.7 (0,1,-1)
18.60 4.7714 9.7 (1,0,0)
21.59 4.1156 8.7 (1,1,-1)
24.11 3.6906 19.7 (1,0,-1)
26.41 3.3743 47.1 (1,-1,0)
30.53 2.9278 3.4 (1,-1,1)
34.37 2.6094 32.4 (0,2,-1)
34.37 2.6094 97.1 (1,1,-2)
36.15 2.4845 36.3 (1,2,-2)
37.71 2.3857 41.4 (0,2,-2)
37.71 2.3857 41.4 (2,0,0)
39.28 2.2937 100.0 (1,-2,1)
39.28 2.2937 33.3 (1,0,1)
39.43 2.2852 35.3 (2,1,-2)
39.43 2.2852 35.3 (1,2,-1)
43.86 2.0644 55.2 (1,-1,-1)
44.00 2.0578 27.3 (2,2,-2)
48.02 1.8947 2.8 (1,0,-2)
49.39 1.8453 1.8 (2,0,-2)
50.68 1.8014 1.1 (0,3,-2)
50.68 1.8014 2.1 (1,2,-3)
50.68 1.8014 1.1 (2,1,0)
51.81 1.7646 8.8 (2,-2,1)
51.81 1.7646 8.8 (1,-1,2)
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Energy Properties

Formation Energy/atom
-0.86641
eV/atom
Energy/atom
-30.43823
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.4382
eV/atom
Volume/atom
19.90
ų
c/a Ratio
1.0000

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
Tb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
6.6559
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.112%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5105
smaller = more stable mixing
VEC
9.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.971
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcsvq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246714
Reference Citation

The crystal structure and related material properties of Tb2ZnIrRh were obtained from the Materials Project database (MP-ID: mp-3246714, 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_Tb2ZnIrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45636567
_cell_length_b   5.45636676
_cell_length_c   5.45636642
_cell_angle_alpha   135.53716267
_cell_angle_beta   115.09767133
_cell_angle_gamma   82.07554399
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2ZnIrRh
_chemical_formula_sum   'Tb2 Zn1 Ir1 Rh1'
_cell_volume   99.50118035
_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
  Tb  Tb0  1  0.70004331  0.20245788  0.49758544  1.0
  Tb  Tb1  1  0.29512756  0.79754212  0.49758544  1.0
  Zn  Zn2  1  0.00116807  0.00000000  0.00116807  1.0
  Ir  Ir3  1  0.26751107  0.50000000  0.76751107  1.0
  Rh  Rh4  1  0.73614998  0.50000000  0.23614998  1.0
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