Tb2ZrScPt2

High-Entropy Materials HEA

MP-ID: mp-3248445 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

Tb2ZrScPt2

MP-ID

mp-3248445

Elements

Sites

Density

10.2880

g/cm³

Volume

272.52

Å³

Cell a

4.6641

Cell b

7.0318

Cell c

8.3092

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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 24)

2θ	d (Å)	I	hkl
10.65	8.3092	1.2	(0,0,1)
16.52	5.3677	2.9	(0,1,1)
24.89	3.5769	24.5	(0,1,2)
25.30	3.5207	46.4	(1,1,1)
25.33	3.5159	2.5	(0,2,0)
31.52	2.8383	59.1	(1,1,2)
31.87	2.8076	4.6	(1,2,0)
33.39	2.6838	24.7	(0,2,2)
33.70	2.6598	100.0	(1,2,1)
34.81	2.5770	18.1	(0,1,3)
37.78	2.3815	47.7	(1,0,3)
38.61	2.3320	48.4	(2,0,0)
39.97	2.2559	12.4	(0,3,1)
39.97	2.2556	3.4	(1,1,3)
43.57	2.0773	8.2	(0,0,4)
44.37	2.0415	21.0	(0,3,2)
44.62	2.0308	19.9	(1,3,1)
45.53	1.9922	3.7	(0,1,4)
46.03	1.9717	20.1	(1,2,3)
46.49	1.9535	9.8	(2,1,2)
46.74	1.9434	1.0	(2,2,0)
49.77	1.8321	5.9	(1,1,4)
51.05	1.7892	5.7	(0,3,3)
51.07	1.7885	2.3	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.03473

eV/atom

Energy/atom

-34.29749

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.2975

eV/atom

Volume/atom

22.71

Å³

c/a Ratio

1.7815

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5085

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.907

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248445

Reference Citation

The crystal structure and related material properties of Tb2ZrScPt2 were obtained from the Materials Project database (MP-ID: mp-3248445, 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_Tb2ZrScPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66407295
_cell_length_b   7.03180949
_cell_length_c   8.30919325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2ZrScPt2
_chemical_formula_sum   'Tb4 Zr2 Sc2 Pt4'
_cell_volume   272.51555095
_cell_formula_units_Z   2
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  0.75000000  0.48269120  0.82484241  1.0
  Tb  Tb1  1  0.25000000  0.01413998  0.32242988  1.0
  Tb  Tb2  1  0.75000000  0.98269120  0.67515759  1.0
  Tb  Tb3  1  0.25000000  0.51413998  0.17757012  1.0
  Zr  Zr4  1  0.75000000  0.36031911  0.42366543  1.0
  Zr  Zr5  1  0.75000000  0.86031911  0.07633457  1.0
  Sc  Sc6  1  0.25000000  0.64262764  0.58112115  1.0
  Sc  Sc7  1  0.25000000  0.14262764  0.91887885  1.0
  Pt  Pt8  1  0.25000000  0.76231503  0.91005059  1.0
  Pt  Pt9  1  0.25000000  0.26231503  0.58994941  1.0
  Pt  Pt10  1  0.75000000  0.73790904  0.40259210  1.0
  Pt  Pt11  1  0.75000000  0.23790904  0.09740790  1.0

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