TbTh11(ZnPd5)4

High-Entropy Materials HEA

MP-ID: mp-3293142 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

TbTh11(ZnPd5)4

MP-ID

mp-3293142

Elements

Sites

Density

11.4673

g/cm³

Volume

738.71

Å³

Cell a

8.3539

Cell b

8.3539

Cell c

13.3041

α Angle

90.03

β Angle

89.97

γ Angle

127.28

Space Group

Point Group

Crystal System

Monoclinic

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
13.31	6.6520	3.8	(0,0,2)
14.90	5.9453	1.8	(1,0,-1)
18.87	4.7024	4.9	(1,0,2)
18.88	4.7012	3.2	(1,0,-2)
21.46	4.1405	2.5	(2,-1,0)
22.49	3.9529	2.2	(2,-1,-1)
23.31	3.8163	11.1	(1,-1,3)
23.32	3.8144	11.0	(1,-1,-3)
23.77	3.7427	9.7	(2,-2,0)
23.99	3.7089	14.5	(1,1,0)
24.12	3.6894	2.5	(1,0,3)
24.13	3.6885	1.9	(1,0,-3)
25.33	3.5159	1.5	(2,-1,2)
25.33	3.5159	1.5	(1,-2,2)
25.34	3.5144	1.7	(2,-1,-2)
26.80	3.3260	7.0	(0,0,4)
27.34	3.2626	6.7	(2,-2,2)
27.35	3.2610	6.6	(2,-2,-2)
29.51	3.0272	11.8	(2,-1,3)
29.52	3.0257	11.4	(2,-1,-3)
32.24	2.7765	13.9	(3,-2,0)
32.95	2.7182	5.3	(3,-2,1)
32.95	2.7182	5.3	(2,-3,1)
32.96	2.7177	11.8	(3,-2,-1)

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Energy Properties

Formation Energy/atom

-0.86060

eV/atom

Energy/atom

-37.92465

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9247

eV/atom

Volume/atom

20.52

Å³

c/a Ratio

1.5926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

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 · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0325

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5842

J/mol·K

Ω Parameter

2.3771

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4246

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7448

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293142

Reference Citation

The crystal structure and related material properties of TbTh11(ZnPd5)4 were obtained from the Materials Project database (MP-ID: mp-3293142, 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_TbTh11(ZnPd5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35384743
_cell_length_b   8.35384702
_cell_length_c   13.30404570
_cell_angle_alpha   90.02934764
_cell_angle_beta   89.97065053
_cell_angle_gamma   127.28384430
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTh11(ZnPd5)4
_chemical_formula_sum   'Tb1 Th11 Zn4 Pd20'
_cell_volume   738.71289702
_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  0.12177635  0.87822365  0.44767172  1.0
  Th  Th1  1  0.93271439  0.06728561  0.25249563  1.0
  Th  Th2  1  0.06983867  0.93016133  0.74849098  1.0
  Th  Th3  1  0.31595901  0.68404099  0.25195634  1.0
  Th  Th4  1  0.68192827  0.31807173  0.74881554  1.0
  Th  Th5  1  0.62817405  0.37182595  0.45990468  1.0
  Th  Th6  1  0.37023465  0.62976535  0.53857745  1.0
  Th  Th7  1  0.62807731  0.37192269  0.03919120  1.0
  Th  Th8  1  0.37173163  0.62826837  0.96117922  1.0
  Th  Th9  1  0.87833885  0.12166115  0.94606223  1.0
  Th  Th10  1  0.12164473  0.87835527  0.05474179  1.0
  Th  Th11  1  0.88081372  0.11918628  0.55217693  1.0
  Zn  Zn12  1  0.72231671  0.27768329  0.24984384  1.0
  Zn  Zn13  1  0.27847377  0.72152623  0.75000427  1.0
  Zn  Zn14  1  0.53063546  0.46936454  0.24967763  1.0
  Zn  Zn15  1  0.46820560  0.53179440  0.74950586  1.0
  Pd  Pd16  1  0.32218819  0.06813687  0.24994911  1.0
  Pd  Pd17  1  0.06694757  0.32089571  0.74941410  1.0
  Pd  Pd18  1  0.67910429  0.93305243  0.74941410  1.0
  Pd  Pd19  1  0.93186313  0.67781181  0.24994911  1.0
  Pd  Pd20  1  0.57202984  0.00540070  0.39683727  1.0
  Pd  Pd21  1  0.00242179  0.56755511  0.60359347  1.0
  Pd  Pd22  1  0.56805489  0.00294691  0.10382598  1.0
  Pd  Pd23  1  0.00318539  0.56922516  0.89658739  1.0
  Pd  Pd24  1  0.43244489  0.99757821  0.60359347  1.0
  Pd  Pd25  1  0.99459930  0.42797016  0.39683727  1.0
  Pd  Pd26  1  0.43077484  0.99681461  0.89658739  1.0
  Pd  Pd27  1  0.99705309  0.43194511  0.10382598  1.0
  Pd  Pd28  1  0.68615396  0.74218011  0.39428533  1.0
  Pd  Pd29  1  0.74335209  0.68774165  0.60558775  1.0
  Pd  Pd30  1  0.68889891  0.74529360  0.10643792  1.0
  Pd  Pd31  1  0.74389251  0.68861349  0.89333303  1.0
  Pd  Pd32  1  0.31225835  0.25664791  0.60558775  1.0
  Pd  Pd33  1  0.25781989  0.31384604  0.39428533  1.0
  Pd  Pd34  1  0.31138651  0.25610749  0.89333303  1.0
  Pd  Pd35  1  0.25470640  0.31110109  0.10643792  1.0

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