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Tb2AlIrRh

High-Entropy Materials HEA

MP-ID: mp-3246668 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tb2AlIrRh
MP-ID
mp-3246668
Elements
4
Sites
5
Density
10.5410
g/cm³
Volume
100.81
ų
Cell a
5.5420
Å
Cell b
5.5420
Å
Cell c
5.5420
Å
α Angle
137.04
°
β Angle
116.34
°
γ Angle
79.89
°
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
18.42 4.8162 17.6 (1,0,0)
18.42 4.8162 17.6 (0,1,-1)
20.91 4.2488 5.1 (1,1,-1)
24.30 3.6626 18.4 (0,1,0)
24.30 3.6626 18.4 (1,0,-1)
26.74 3.3341 85.3 (0,0,1)
30.59 2.9229 1.0 (1,-1,1)
34.19 2.6229 50.8 (1,1,0)
34.19 2.6229 50.8 (2,0,-1)
35.21 2.5490 42.2 (2,1,-1)
37.34 2.4081 58.4 (2,0,0)
37.34 2.4081 58.4 (0,2,-2)
38.77 2.3228 55.1 (1,2,-1)
38.77 2.3228 55.1 (2,1,-2)
39.44 2.2846 33.3 (1,0,1)
39.44 2.2846 100.0 (2,-1,0)
42.56 2.1244 24.9 (2,2,-2)
44.65 2.0295 53.6 (1,-1,-1)
48.69 1.8702 1.5 (0,1,1)
48.69 1.8702 4.6 (1,0,-2)
50.97 1.7916 1.6 (3,1,-2)
52.06 1.7566 9.8 (1,-1,2)
52.06 1.7566 9.8 (2,-2,1)
53.31 1.7184 2.7 (3,1,-1)
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Energy Properties

Formation Energy/atom
-1.00597
eV/atom
Energy/atom
-30.14208
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.1421
eV/atom
Volume/atom
20.16
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
4.4744
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.144%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5110
smaller = more stable mixing
VEC
7.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.539
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcstw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3246668
Reference Citation

The crystal structure and related material properties of Tb2AlIrRh were obtained from the Materials Project database (MP-ID: mp-3246668, 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_Tb2AlIrRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54201547
_cell_length_b   5.54201532
_cell_length_c   5.54201459
_cell_angle_alpha   137.03726577
_cell_angle_beta   116.33979051
_cell_angle_gamma   79.89276629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2AlIrRh
_chemical_formula_sum   'Tb2 Al1 Ir1 Rh1'
_cell_volume   100.81298859
_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  0.69592405  0.19816895  0.49775609  1.0
  Tb  Tb1  1  0.29958714  0.80183105  0.49775609  1.0
  Al  Al2  1  0.00183724  1.00000000  0.00183724  1.0
  Ir  Ir3  1  0.25769660  0.50000000  0.75769660  1.0
  Rh  Rh4  1  0.74495498  0.50000000  0.24495498  1.0
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