Tb5IrPt2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293473 · Space group: P4/ncc (#130)

Materials Project API

Basic Information

Formula

Tb5IrPt2

MP-ID

mp-3293473

Elements

Sites

Density

11.8154

g/cm³

Volume

774.10

Å³

Cell a

11.0455

Cell b

11.0455

Cell c

6.3450

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/ncc

Point Group

4/mmm

Crystal System

Tetragonal

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 24)

2θ	d (Å)	I	hkl
11.33	7.8103	5.7	(1,1,0)
16.05	5.5227	5.7	(2,0,0)
22.77	3.9052	8.9	(2,2,0)
22.82	3.8978	38.4	(2,1,1)
28.13	3.1725	4.5	(0,0,2)
29.19	3.0599	64.2	(3,1,1)
29.29	3.0492	10.7	(1,0,2)
32.45	2.7587	65.5	(3,2,1)
32.55	2.7509	27.2	(2,0,2)
33.57	2.6694	74.0	(2,1,2)
34.45	2.6034	9.9	(3,3,0)
36.38	2.4698	94.9	(4,2,0)
36.40	2.4680	100.0	(4,1,1)
36.49	2.4624	3.3	(2,2,2)
37.42	2.4034	41.2	(3,0,2)
38.33	2.3484	46.4	(3,1,2)
39.14	2.3016	26.8	(4,2,1)
40.95	2.2037	22.1	(3,2,2)
41.70	2.1662	5.1	(5,1,0)
43.37	2.0863	5.6	(5,0,1)
43.45	2.0829	27.6	(4,0,2)
44.25	2.0468	4.3	(4,1,2)
45.05	2.0125	5.7	(3,3,2)
46.51	1.9526	8.7	(4,4,0)

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Energy Properties

Formation Energy/atom

-1.07435

eV/atom

Energy/atom

-40.00772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0077

eV/atom

Volume/atom

24.19

Å³

c/a Ratio

0.5744

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1929

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000250

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.625

Element Family

Lanthanide

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

4.4807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.130%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5588

smaller = more stable mixing

VEC

9.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.625

Related Tasks

Related computation task IDs (1)

aaahfkab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293473

Reference Citation

The crystal structure and related material properties of Tb5IrPt2 were obtained from the Materials Project database (MP-ID: mp-3293473, 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…

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Raw CIF Data

# generated using pymatgen
data_Tb5IrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04545093
_cell_length_b   11.04545093
_cell_length_c   6.34498085
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb5IrPt2
_chemical_formula_sum   'Tb20 Ir4 Pt8'
_cell_volume   774.10026616
_cell_formula_units_Z   4
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  0.29542644  0.08851699  0.37518779  1.0
  Tb  Tb1  1  0.29542644  0.91148301  0.87518779  1.0
  Tb  Tb2  1  0.70457356  0.08851699  0.87518779  1.0
  Tb  Tb3  1  0.70457356  0.91148301  0.37518779  1.0
  Tb  Tb4  1  0.58851699  0.79542644  0.87518779  1.0
  Tb  Tb5  1  0.58851699  0.20457356  0.37518779  1.0
  Tb  Tb6  1  0.41148301  0.79542644  0.37518779  1.0
  Tb  Tb7  1  0.41148301  0.20457356  0.87518779  1.0
  Tb  Tb8  1  0.20457356  0.41148301  0.62481221  1.0
  Tb  Tb9  1  0.20457356  0.58851699  0.12481221  1.0
  Tb  Tb10  1  0.79542644  0.41148301  0.12481221  1.0
  Tb  Tb11  1  0.79542644  0.58851699  0.62481221  1.0
  Tb  Tb12  1  0.91148301  0.70457356  0.12481221  1.0
  Tb  Tb13  1  0.91148301  0.29542644  0.62481221  1.0
  Tb  Tb14  1  0.08851699  0.70457356  0.62481221  1.0
  Tb  Tb15  1  0.08851699  0.29542644  0.12481221  1.0
  Tb  Tb16  1  0.00000000  0.00000000  0.50000000  1.0
  Tb  Tb17  1  0.00000000  0.00000000  0.00000000  1.0
  Tb  Tb18  1  0.50000000  0.50000000  0.00000000  1.0
  Tb  Tb19  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir20  1  0.50000000  0.00000000  0.11863516  1.0
  Ir  Ir21  1  0.50000000  0.00000000  0.61863516  1.0
  Ir  Ir22  1  0.00000000  0.50000000  0.88136484  1.0
  Ir  Ir23  1  0.00000000  0.50000000  0.38136484  1.0
  Pt  Pt24  1  0.84621179  0.15378821  0.25000000  1.0
  Pt  Pt25  1  0.84621179  0.84621179  0.75000000  1.0
  Pt  Pt26  1  0.15378821  0.15378821  0.75000000  1.0
  Pt  Pt27  1  0.15378821  0.84621179  0.25000000  1.0
  Pt  Pt28  1  0.65378821  0.34621179  0.75000000  1.0
  Pt  Pt29  1  0.65378821  0.65378821  0.25000000  1.0
  Pt  Pt30  1  0.34621179  0.34621179  0.25000000  1.0
  Pt  Pt31  1  0.34621179  0.65378821  0.75000000  1.0

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