Tb8AlHgPd23

High-Entropy Materials HEA

MP-ID: mp-3292457 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Tb8AlHgPd23

MP-ID

mp-3292457

Elements

Sites

Density

11.3784

g/cm³

Volume

575.96

Å³

Cell a

8.2488

Cell b

8.3543

Cell c

8.3578

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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 13)

2θ	d (Å)	I	hkl
21.55	4.1244	1.2	(2,0,0)
30.25	2.9543	1.8	(0,2,2)
37.45	2.4017	100.0	(2,2,2)
43.30	2.0895	16.7	(0,0,4)
43.32	2.0886	16.9	(0,4,0)
43.90	2.0622	16.1	(4,0,0)
62.92	1.4772	10.3	(0,4,4)
63.37	1.4677	10.0	(4,0,4)
63.38	1.4674	10.1	(4,4,0)
75.56	1.2584	11.0	(2,2,6)
75.58	1.2580	11.4	(2,6,2)
76.41	1.2465	10.8	(6,2,2)
79.88	1.2009	9.7	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.93198

eV/atom

Energy/atom

-26.20476

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2048

eV/atom

Volume/atom

17.45

Å³

c/a Ratio

1.0132

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

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 · 0.697

Element Family

4d-TM

Solute Fraction

0.303

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8071

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7099

J/mol·K

Ω Parameter

2.0172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4697

smaller = more stable mixing

VEC

9.606

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfimz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292457

Reference Citation

The crystal structure and related material properties of Tb8AlHgPd23 were obtained from the Materials Project database (MP-ID: mp-3292457, 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_Tb8AlHgPd23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24880915
_cell_length_b   8.35433621
_cell_length_c   8.35779297
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb8AlHgPd23
_chemical_formula_sum   'Tb8 Al1 Hg1 Pd23'
_cell_volume   575.96330263
_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  0.25174749  0.24408409  0.26184589  1.0
  Tb  Tb1  1  0.74739148  0.74684185  0.74749395  1.0
  Tb  Tb2  1  0.74739148  0.74684185  0.25250605  1.0
  Tb  Tb3  1  0.74739148  0.25315815  0.74749395  1.0
  Tb  Tb4  1  0.25174749  0.24408409  0.73815411  1.0
  Tb  Tb5  1  0.25174749  0.75591591  0.26184589  1.0
  Tb  Tb6  1  0.25174749  0.75591591  0.73815411  1.0
  Tb  Tb7  1  0.74739148  0.25315815  0.25250605  1.0
  Al  Al8  1  0.00040999  0.00000000  0.00000000  1.0
  Hg  Hg9  1  0.26484008  0.50000000  0.00000000  1.0
  Pd  Pd10  1  0.74077206  0.50000000  0.00000000  1.0
  Pd  Pd11  1  0.99784602  0.25862786  0.50000000  1.0
  Pd  Pd12  1  0.49913499  0.25641634  0.00000000  1.0
  Pd  Pd13  1  0.99784602  0.74137214  0.50000000  1.0
  Pd  Pd14  1  0.49913499  0.74358366  0.00000000  1.0
  Pd  Pd15  1  0.50151250  0.00000000  0.25923384  1.0
  Pd  Pd16  1  0.25875850  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.50151250  0.00000000  0.74076616  1.0
  Pd  Pd18  1  0.73995704  0.00000000  0.50000000  1.0
  Pd  Pd19  1  0.00179310  0.50000000  0.26026375  1.0
  Pd  Pd20  1  0.00179310  0.50000000  0.73973625  1.0
  Pd  Pd21  1  0.25169448  0.50000000  0.50000000  1.0
  Pd  Pd22  1  0.74804576  0.50000000  0.50000000  1.0
  Pd  Pd23  1  0.50174784  0.25264520  0.50000000  1.0
  Pd  Pd24  1  0.50174784  0.74735480  0.50000000  1.0
  Pd  Pd25  1  0.49857344  0.50000000  0.25669936  1.0
  Pd  Pd26  1  0.49857344  0.50000000  0.74330064  1.0
  Pd  Pd27  1  0.28883142  0.00000000  0.00000000  1.0
  Pd  Pd28  1  0.71119398  0.00000000  0.00000000  1.0
  Pd  Pd29  1  0.00181959  0.28647209  0.00000000  1.0
  Pd  Pd30  1  0.00181959  0.71352791  0.00000000  1.0
  Pd  Pd31  1  0.99704242  0.00000000  0.28761264  1.0
  Pd  Pd32  1  0.99704242  0.00000000  0.71238736  1.0

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