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Tb2PaCoRh

High-Entropy Materials HEA

MP-ID: mp-3248967 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula
Tb2PaCoRh
MP-ID
mp-3248967
Elements
4
Sites
5
Density
10.7253
g/cm³
Volume
110.04
ų
Cell a
6.0395
Å
Cell b
6.0395
Å
Cell c
6.0395
Å
α Angle
144.74
°
β Angle
118.19
°
γ Angle
73.20
°
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
16.97 5.2258 6.6 (0,1,-1)
16.97 5.2258 6.6 (1,0,0)
18.30 4.8485 20.1 (1,1,-1)
26.03 3.4228 9.6 (1,0,-1)
26.03 3.4228 9.6 (0,1,0)
28.32 3.1512 5.4 (0,0,1)
28.78 3.1019 42.5 (1,-1,1)
31.20 2.8666 100.0 (1,2,-2)
33.93 2.6422 47.8 (1,1,-2)
33.93 2.6422 95.7 (2,0,-1)
33.93 2.6422 47.8 (0,2,-1)
34.32 2.6129 7.2 (0,2,-2)
34.32 2.6129 7.2 (2,0,0)
37.08 2.4243 30.2 (2,2,-2)
37.12 2.4223 6.7 (2,1,-2)
37.12 2.4223 6.7 (1,2,-1)
39.19 2.2985 29.4 (0,1,-2)
39.19 2.2985 58.8 (1,0,1)
39.19 2.2985 29.4 (1,-2,1)
44.81 2.0225 4.6 (1,-2,2)
44.81 2.0225 4.6 (2,-1,1)
47.31 1.9214 3.4 (2,2,-3)
47.31 1.9214 3.4 (3,1,-2)
47.31 1.9214 6.8 (2,2,-1)
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Energy Properties

Formation Energy/atom
-0.52619
eV/atom
Energy/atom
-35.86206
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.8621
eV/atom
Volume/atom
22.01
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
9.1536
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.799%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4576
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.203
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahcweh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3248967
Reference Citation

The crystal structure and related material properties of Tb2PaCoRh were obtained from the Materials Project database (MP-ID: mp-3248967, 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_Tb2PaCoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03948760
_cell_length_b   6.03948666
_cell_length_c   6.03948879
_cell_angle_alpha   144.74070896
_cell_angle_beta   118.19202972
_cell_angle_gamma   73.20333411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2PaCoRh
_chemical_formula_sum   'Tb2 Pa1 Co1 Rh1'
_cell_volume   110.03727020
_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  0.30874478  0.80514877  0.50359701  1.0
  Tb  Tb1  1  0.69844924  0.19485223  0.50359701  1.0
  Pa  Pa2  1  0.98147406  0.00000000  0.98147406  1.0
  Co  Co3  1  0.72475731  0.49999900  0.22475631  1.0
  Rh  Rh4  1  0.28657361  0.50000000  0.78657461  1.0
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