Tb2B(PdPt2)2

High-Entropy Materials HEA

MP-ID: mp-3249673 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tb2B(PdPt2)2

MP-ID

mp-3249673

Elements

Sites

Density

14.8810

g/cm³

Volume

147.50

Å³

Cell a

5.9086

Cell b

5.9086

Cell c

5.8073

α Angle

60.57

β Angle

60.57

γ Angle

62.87

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
18.69	4.7473	8.7	(0,0,1)
21.02	4.2266	1.7	(1,0,1)
34.71	2.5848	3.3	(1,-1,1)
36.17	2.4835	2.1	(1,1,-1)
36.41	2.4679	100.0	(2,0,0)
37.90	2.3737	91.5	(0,0,2)
42.79	2.1133	65.5	(2,0,2)
43.94	2.0606	30.8	(2,2,0)
45.50	1.9934	1.2	(2,-1,0)
46.99	1.9337	2.0	(2,0,-1)
55.95	1.6434	1.0	(2,-1,2)
60.05	1.5408	11.3	(2,-2,0)
63.01	1.4753	41.3	(2,0,-2)
64.15	1.4518	10.1	(2,2,4)
73.24	1.2924	12.3	(2,-2,-2)
73.24	1.2924	12.3	(0,4,2)
75.82	1.2547	5.9	(4,2,0)
75.82	1.2547	5.9	(2,4,0)
76.06	1.2514	23.7	(2,0,4)
76.75	1.2418	11.6	(2,2,-2)
77.33	1.2340	10.8	(4,0,0)
81.02	1.1868	10.4	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.03624

eV/atom

Energy/atom

-36.77746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.7775

eV/atom

Volume/atom

16.39

Å³

c/a Ratio

0.9829

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.444

Element Family

5d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

1.4409

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4724

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.223

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxfl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249673

Reference Citation

The crystal structure and related material properties of Tb2B(PdPt2)2 were obtained from the Materials Project database (MP-ID: mp-3249673, 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

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Raw CIF Data

# generated using pymatgen
data_Tb2B(PdPt2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90857414
_cell_length_b   5.90857391
_cell_length_c   5.80734393
_cell_angle_alpha   60.56514602
_cell_angle_beta   60.56514730
_cell_angle_gamma   62.87079416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2B(PdPt2)2
_chemical_formula_sum   'Tb2 B1 Pd2 Pt4'
_cell_volume   147.50131498
_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  0.25718198  0.25718198  0.24920962  1.0
  Tb  Tb1  1  0.74281902  0.74281902  0.76357158  1.0
  B  B2  1  0.50000000  0.50000000  0.47575890  1.0
  Pd  Pd3  1  0.75887551  0.24112449  0.75233311  1.0
  Pd  Pd4  1  0.24112449  0.75887551  0.75233311  1.0
  Pt  Pt5  1  0.22953998  0.77046002  0.24851334  1.0
  Pt  Pt6  1  0.77046002  0.22953998  0.24851334  1.0
  Pt  Pt7  1  0.75433152  0.75433152  0.25055247  1.0
  Pt  Pt8  1  0.24566848  0.24566848  0.75921552  1.0

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