TmZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079471 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TmZnPd

MP-ID

mp-1079471

Elements

Sites

Density

10.0314

g/cm³

Volume

169.22

Å³

Cell a

7.1515

Cell b

7.1515

Cell c

3.8207

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
14.30	6.1934	1.9	(1,0,-1,0)
23.28	3.8207	6.8	(0,0,0,1)
24.90	3.5757	15.6	(2,-1,-1,0)
24.90	3.5757	7.8	(1,1,-2,0)
27.43	3.2517	1.4	(1,0,-1,1)
28.83	3.0967	5.9	(2,-2,0,0)
28.83	3.0967	11.9	(2,0,-2,0)
34.35	2.6107	100.0	(2,-1,-1,1)
34.35	2.6107	50.0	(1,1,-2,1)
37.38	2.4057	42.9	(2,-2,0,1)
37.38	2.4057	85.7	(2,0,-2,1)
38.46	2.3409	17.5	(3,-2,-1,0)
38.46	2.3409	17.5	(3,-1,-2,0)
38.46	2.3409	17.5	(2,1,-3,0)
43.85	2.0645	17.4	(3,-3,0,0)
43.85	2.0645	34.9	(3,0,-3,0)
45.44	1.9960	10.1	(3,-2,-1,1)
45.44	1.9960	10.1	(3,-1,-2,1)
45.44	1.9960	10.1	(2,1,-3,1)
47.60	1.9103	35.3	(0,0,0,2)
51.09	1.7879	5.2	(4,-2,-2,0)
51.09	1.7879	2.6	(2,2,-4,0)
53.33	1.7177	7.6	(4,-3,-1,0)
53.33	1.7177	7.6	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.76768

eV/atom

Energy/atom

-4.40839

eV/atom

Energy above Hull

0.0051

eV/atom

Uncorrected Energy

-23.1174

eV/atom

Volume/atom

18.80

Å³

c/a Ratio

0.5343

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Tm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3894

smaller = more stable mixing

VEC

11.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.596

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.426

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.333

Related Tasks

Related computation task IDs (5)

aaadncjw aaadsmbn aaaemgnl aaaeuckg aaafxdth

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079471

Reference Citation

The crystal structure and related material properties of TmZnPd were obtained from the Materials Project database (MP-ID: mp-1079471, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_TmZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15146874
_cell_length_b   7.15146874
_cell_length_c   3.82066532
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00005497
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZnPd
_chemical_formula_sum   'Tm3 Zn3 Pd3'
_cell_volume   169.22318973
_cell_formula_units_Z   3
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
  Tm  Tm0  1  0.40380232  0.40380232  -0.00000000  1.0
  Tm  Tm1  1  0.59619768  0.00000000  -0.00000000  1.0
  Tm  Tm2  1  0.00000000  0.59619768  -0.00000000  1.0
  Zn  Zn3  1  0.74788641  0.74788641  0.50000000  1.0
  Zn  Zn4  1  0.25211359  0.00000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.25211359  0.50000000  1.0
  Pd  Pd6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.50000000  1.0
  Pd  Pd8  1  0.33333300  0.66666700  0.50000000  1.0

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