Tb8MgAlPd23

High-Entropy Materials HEA

MP-ID: mp-3293357 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Tb8MgAlPd23

MP-ID

mp-3293357

Elements

Sites

Density

10.9041

g/cm³

Volume

574.17

Å³

Cell a

8.1970

Cell b

8.3566

Cell c

8.3821

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 17)

2θ	d (Å)	I	hkl
10.55	8.3821	1.4	(0,0,1)
21.20	4.1911	1.3	(0,0,2)
21.26	4.1783	1.3	(0,2,0)
30.51	2.9303	1.9	(2,0,2)
30.55	2.9259	2.0	(2,2,0)
37.49	2.3991	100.0	(2,2,2)
43.17	2.0955	16.9	(0,0,4)
43.31	2.0892	16.8	(0,4,0)
44.20	2.0493	15.9	(4,0,0)
44.85	2.0207	1.5	(2,2,3)
62.81	1.4795	10.2	(0,4,4)
63.50	1.4651	9.9	(4,0,4)
63.60	1.4629	9.9	(4,4,0)
75.40	1.2607	10.9	(2,2,6)
75.59	1.2579	11.0	(2,6,2)
76.86	1.2404	10.5	(6,2,2)
79.98	1.1996	9.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.93723

eV/atom

Energy/atom

-24.84036

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.8404

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.0226

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0050

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

1.2813

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.075%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4805

smaller = more stable mixing

VEC

9.303

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293357

Reference Citation

The crystal structure and related material properties of Tb8MgAlPd23 were obtained from the Materials Project database (MP-ID: mp-3293357, 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_Tb8MgAlPd23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19701127
_cell_length_b   8.35662913
_cell_length_c   8.38213842
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb8MgAlPd23
_chemical_formula_sum   'Tb8 Mg1 Al1 Pd23'
_cell_volume   574.17131203
_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  0.25127921  0.24195244  0.26418670  1.0
  Tb  Tb1  1  0.74740108  0.74577823  0.74926849  1.0
  Tb  Tb2  1  0.74740108  0.74577823  0.25073151  1.0
  Tb  Tb3  1  0.74740108  0.25422177  0.74926849  1.0
  Tb  Tb4  1  0.25127921  0.24195244  0.73581330  1.0
  Tb  Tb5  1  0.25127921  0.75804756  0.26418670  1.0
  Tb  Tb6  1  0.25127921  0.75804756  0.73581330  1.0
  Tb  Tb7  1  0.74740108  0.25422177  0.25073151  1.0
  Mg  Mg8  1  0.27195607  0.50000000  0.00000000  1.0
  Al  Al9  1  0.99709327  0.00000000  0.00000000  1.0
  Pd  Pd10  1  0.74227029  0.50000000  0.00000000  1.0
  Pd  Pd11  1  0.99591118  0.25882396  0.50000000  1.0
  Pd  Pd12  1  0.49364429  0.26009824  0.00000000  1.0
  Pd  Pd13  1  0.99591118  0.74117604  0.50000000  1.0
  Pd  Pd14  1  0.49364429  0.73990176  0.00000000  1.0
  Pd  Pd15  1  0.50181725  0.00000000  0.25920515  1.0
  Pd  Pd16  1  0.25797972  0.00000000  0.50000000  1.0
  Pd  Pd17  1  0.50181725  0.00000000  0.74079485  1.0
  Pd  Pd18  1  0.73941474  0.00000000  0.50000000  1.0
  Pd  Pd19  1  0.00560302  0.50000000  0.25887578  1.0
  Pd  Pd20  1  0.00560302  0.50000000  0.74112422  1.0
  Pd  Pd21  1  0.25226223  0.50000000  0.50000000  1.0
  Pd  Pd22  1  0.74769407  0.50000000  0.50000000  1.0
  Pd  Pd23  1  0.50306731  0.25353235  0.50000000  1.0
  Pd  Pd24  1  0.50306731  0.74646765  0.50000000  1.0
  Pd  Pd25  1  0.49412755  0.50000000  0.25360037  1.0
  Pd  Pd26  1  0.49412755  0.50000000  0.74639963  1.0
  Pd  Pd27  1  0.28720138  0.00000000  0.00000000  1.0
  Pd  Pd28  1  0.70727335  0.00000000  0.00000000  1.0
  Pd  Pd29  1  0.01168042  0.29046027  0.00000000  1.0
  Pd  Pd30  1  0.01168042  0.70953973  0.00000000  1.0
  Pd  Pd31  1  0.99521686  0.00000000  0.28690096  1.0
  Pd  Pd32  1  0.99521686  0.00000000  0.71309904  1.0

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