Tb2Pr(Si3Pd10)2

High-Entropy Materials HEA

MP-ID: mp-3293076 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Tb2Pr(Si3Pd10)2

MP-ID

mp-3293076

Elements

Sites

Density

9.9095

g/cm³

Volume

461.77

Å³

Cell a

8.6759

Cell b

8.6759

Cell c

8.6759

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.50	7.0838	1.0	(1,0,0)
24.06	3.6994	3.3	(2,1,0)
32.64	2.7436	22.5	(2,1,-1)
35.85	2.5045	22.3	(3,1,0)
35.85	2.5045	11.1	(3,3,2)
38.11	2.3613	100.0	(3,0,0)
41.64	2.1690	31.0	(2,0,-2)
43.64	2.0739	7.5	(3,1,-1)
43.64	2.0739	14.9	(2,-2,1)
44.30	2.0449	8.5	(3,3,0)
46.83	1.9400	2.6	(3,-1,2)
48.66	1.8711	1.5	(3,-1,-1)
49.26	1.8497	10.3	(4,2,0)
53.88	1.7015	1.6	(3,1,-2)
60.35	1.5337	4.9	(4,4,0)
62.41	1.4879	3.0	(5,1,0)
62.41	1.4879	4.2	(5,0,1)
64.44	1.4460	21.2	(3,0,-3)
64.44	1.4460	8.1	(6,3,3)
65.93	1.4168	7.1	(5,0,0)
65.93	1.4168	7.1	(4,-2,1)
68.39	1.3718	1.4	(4,-2,2)
69.84	1.3468	5.0	(5,1,-1)
73.65	1.2862	3.0	(5,3,-1)

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Energy Properties

Formation Energy/atom

-0.83088

eV/atom

Energy/atom

-21.64842

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6484

eV/atom

Volume/atom

15.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

1.2556

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3331

smaller = more stable mixing

VEC

8.448

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.309

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293076

Reference Citation

The crystal structure and related material properties of Tb2Pr(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3293076, 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_Tb2Pr(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67587995
_cell_length_b   8.67587945
_cell_length_c   8.67588049
_cell_angle_alpha   60.00000348
_cell_angle_beta   60.00000537
_cell_angle_gamma   60.00000383
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Pr(Si3Pd10)2
_chemical_formula_sum   'Tb2 Pr1 Si6 Pd20'
_cell_volume   461.76992852
_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  0.25000000  0.25000000  0.25000000  1.0
  Tb  Tb1  1  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.73358795  0.26641205  0.26641205  1.0
  Si  Si4  1  0.26641205  0.73358795  0.73358795  1.0
  Si  Si5  1  0.26641205  0.73358795  0.26641205  1.0
  Si  Si6  1  0.73358795  0.26641205  0.73358795  1.0
  Si  Si7  1  0.26641205  0.26641205  0.73358795  1.0
  Si  Si8  1  0.73358795  0.73358795  0.26641205  1.0
  Pd  Pd9  1  0.38320504  0.38320504  0.38320504  1.0
  Pd  Pd10  1  0.61334542  0.61334542  0.61334542  1.0
  Pd  Pd11  1  0.38320504  0.38320504  0.85038687  1.0
  Pd  Pd12  1  0.38320504  0.85038687  0.38320504  1.0
  Pd  Pd13  1  0.61334542  0.61334542  0.15996174  1.0
  Pd  Pd14  1  0.61334542  0.15996174  0.61334542  1.0
  Pd  Pd15  1  0.85038687  0.38320504  0.38320504  1.0
  Pd  Pd16  1  0.15996174  0.61334542  0.61334542  1.0
  Pd  Pd17  1  0.34490016  0.00090500  0.00090500  1.0
  Pd  Pd18  1  0.65328885  0.00090500  0.00090500  1.0
  Pd  Pd19  1  0.00090500  0.34490016  0.65328885  1.0
  Pd  Pd20  1  0.00090500  0.65328885  0.34490016  1.0
  Pd  Pd21  1  0.00090500  0.34490016  0.00090500  1.0
  Pd  Pd22  1  0.65328885  0.00090500  0.34490016  1.0
  Pd  Pd23  1  0.00090500  0.65328885  0.00090500  1.0
  Pd  Pd24  1  0.34490016  0.00090500  0.65328885  1.0
  Pd  Pd25  1  0.00090500  0.00090500  0.34490016  1.0
  Pd  Pd26  1  0.00090500  0.00090500  0.65328885  1.0
  Pd  Pd27  1  0.65328885  0.34490016  0.00090500  1.0
  Pd  Pd28  1  0.34490016  0.65328885  0.00090500  1.0

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