Tb2Yb(SiPd)3

High-Entropy Materials HEA

MP-ID: mp-3294578 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Tb2Yb(SiPd)3

MP-ID

mp-3294578

Elements

Sites

Density

8.8171

g/cm³

Volume

673.78

Å³

Cell a

4.3201

Cell b

7.4069

Cell c

21.0568

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
23.84	3.7317	22.3	(1,1,0)
24.03	3.7034	6.6	(0,2,0)
24.22	3.6745	11.8	(1,1,1)
24.40	3.6474	5.0	(0,2,1)
25.38	3.5095	3.0	(0,0,6)
27.06	3.2950	2.1	(1,1,3)
32.05	2.7930	8.0	(1,1,5)
32.19	2.7811	3.6	(0,2,5)
34.36	2.6101	34.8	(1,2,3)
35.10	2.5565	100.0	(1,1,6)
35.23	2.5474	41.6	(0,2,6)
38.44	2.3420	1.5	(1,1,7)
38.66	2.3291	12.6	(0,3,3)
40.12	2.2478	1.4	(1,0,8)
40.43	2.2310	13.6	(0,1,9)
41.82	2.1600	30.8	(2,0,0)
42.16	2.1436	40.2	(1,3,0)
48.81	1.8659	2.1	(2,2,0)
49.01	1.8586	1.5	(2,2,1)
49.41	1.8446	1.0	(0,4,1)
49.55	1.8395	1.2	(2,0,6)
52.12	1.7547	7.9	(0,0,12)
53.73	1.7059	1.7	(2,2,5)
53.82	1.7032	1.1	(1,1,11)

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Energy Properties

Formation Energy/atom

-1.04952

eV/atom

Energy/atom

-22.62562

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6256

eV/atom

Volume/atom

18.72

Å³

c/a Ratio

4.8742

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

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.2474

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4643

smaller = more stable mixing

VEC

8.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294578

Reference Citation

The crystal structure and related material properties of Tb2Yb(SiPd)3 were obtained from the Materials Project database (MP-ID: mp-3294578, 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_Tb2Yb(SiPd)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32007490
_cell_length_b   7.40685332
_cell_length_c   21.05677215
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Yb(SiPd)3
_chemical_formula_sum   'Tb8 Yb4 Si12 Pd12'
_cell_volume   673.77798688
_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  0.25000000  0.79673703  0.16657257  1.0
  Tb  Tb1  1  0.75000000  0.20326297  0.83342743  1.0
  Tb  Tb2  1  0.75000000  0.29673703  0.33342743  1.0
  Tb  Tb3  1  0.25000000  0.70326297  0.66657257  1.0
  Tb  Tb4  1  0.25000000  0.70702824  0.00062081  1.0
  Tb  Tb5  1  0.75000000  0.29297176  0.99937919  1.0
  Tb  Tb6  1  0.75000000  0.20702824  0.49937919  1.0
  Tb  Tb7  1  0.25000000  0.79297176  0.50062081  1.0
  Yb  Yb8  1  0.25000000  0.70566649  0.33213443  1.0
  Yb  Yb9  1  0.75000000  0.29433351  0.66786557  1.0
  Yb  Yb10  1  0.75000000  0.20566649  0.16786557  1.0
  Yb  Yb11  1  0.25000000  0.79433351  0.83213443  1.0
  Si  Si12  1  0.25000000  0.08770435  0.06617897  1.0
  Si  Si13  1  0.75000000  0.91229565  0.93382103  1.0
  Si  Si14  1  0.75000000  0.58770435  0.43382103  1.0
  Si  Si15  1  0.25000000  0.41229565  0.56617897  1.0
  Si  Si16  1  0.25000000  0.08734545  0.27398936  1.0
  Si  Si17  1  0.75000000  0.91265455  0.72601064  1.0
  Si  Si18  1  0.75000000  0.58734545  0.22601064  1.0
  Si  Si19  1  0.25000000  0.41265455  0.77398936  1.0
  Si  Si20  1  0.25000000  0.08771221  0.39463072  1.0
  Si  Si21  1  0.75000000  0.91228779  0.60536928  1.0
  Si  Si22  1  0.75000000  0.58771221  0.10536928  1.0
  Si  Si23  1  0.25000000  0.41228779  0.89463072  1.0
  Pd  Pd24  1  0.25000000  0.41797435  0.23694380  1.0
  Pd  Pd25  1  0.75000000  0.58202565  0.76305620  1.0
  Pd  Pd26  1  0.75000000  0.91797435  0.26305620  1.0
  Pd  Pd27  1  0.25000000  0.08202565  0.73694380  1.0
  Pd  Pd28  1  0.25000000  0.41930971  0.43686767  1.0
  Pd  Pd29  1  0.75000000  0.58069029  0.56313233  1.0
  Pd  Pd30  1  0.75000000  0.91930971  0.06313233  1.0
  Pd  Pd31  1  0.25000000  0.08069029  0.93686767  1.0
  Pd  Pd32  1  0.25000000  0.41749666  0.09356007  1.0
  Pd  Pd33  1  0.75000000  0.58250334  0.90643993  1.0
  Pd  Pd34  1  0.75000000  0.91749666  0.40643993  1.0
  Pd  Pd35  1  0.25000000  0.08250334  0.59356007  1.0

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