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TbDyPaIr2

High-Entropy Materials HEA

MP-ID: mp-3252991 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
TbDyPaIr2
MP-ID
mp-3252991
Elements
4
Sites
5
Density
13.2930
g/cm³
Volume
117.04
ų
Cell a
6.0433
Å
Cell b
6.0433
Å
Cell c
6.0433
Å
α Angle
143.18
°
β Angle
115.15
°
γ Angle
76.97
°
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
18.76 4.7306 39.9 (1,1,-1)
27.53 3.2404 5.3 (1,-1,1)
31.55 2.8358 30.3 (2,1,-1)
33.17 2.7006 47.6 (1,1,0)
33.17 2.7006 47.6 (2,0,-1)
33.52 2.6733 19.1 (2,0,0)
36.97 2.4314 10.5 (1,2,-1)
36.97 2.4314 10.5 (2,1,-2)
37.63 2.3903 100.0 (1,0,1)
38.04 2.3653 23.3 (2,2,-2)
42.94 2.1061 9.8 (2,-1,1)
46.71 1.9448 5.1 (2,1,0)
46.71 1.9448 5.1 (3,0,-1)
47.34 1.9203 3.9 (2,2,-1)
47.34 1.9203 3.9 (3,1,-2)
47.64 1.9088 24.2 (1,-1,-1)
48.41 1.8801 5.9 (1,-1,2)
51.26 1.7822 12.7 (3,0,0)
51.26 1.7822 12.7 (0,3,-3)
51.64 1.7701 3.0 (0,2,0)
51.64 1.7701 3.0 (2,0,-2)
52.37 1.7472 4.5 (2,0,1)
55.91 1.6446 1.5 (0,0,2)
56.83 1.6202 10.1 (2,-2,2)
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Energy Properties

Formation Energy/atom
-0.90530
eV/atom
Energy/atom
-49.86190
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-49.8619
eV/atom
Volume/atom
23.41
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
Ir · 0.400
Element Family
5d-TM
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.473%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4722
smaller = more stable mixing
VEC
9.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahdcdb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3252991
Reference Citation

The crystal structure and related material properties of TbDyPaIr2 were obtained from the Materials Project database (MP-ID: mp-3252991, 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_TbDyPaIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04330015
_cell_length_b   6.04330072
_cell_length_c   6.04329999
_cell_angle_alpha   143.17619385
_cell_angle_beta   115.15023983
_cell_angle_gamma   76.96914069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbDyPaIr2
_chemical_formula_sum   'Tb1 Dy1 Pa1 Ir2'
_cell_volume   117.03531767
_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  0.69487713  0.19487713  0.50000000  1.0
  Dy  Dy1  1  0.30597500  0.80597400  0.49999900  1.0
  Pa  Pa2  1  0.00031979  0.00031979  1.00000000  1.0
  Ir  Ir3  1  0.71284160  0.49941404  0.21342756  1.0
  Ir  Ir4  1  0.28598648  0.49941304  0.78657144  1.0
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