Tc5Pd8W

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292997 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tc5Pd8W

MP-ID

mp-3292997

Elements

Sites

Density

12.3288

g/cm³

Volume

205.43

Å³

Cell a

7.3667

Cell b

7.3780

Cell c

4.3643

α Angle

90.00

β Angle

90.00

γ Angle

60.00

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
13.86	6.3895	3.0	(0,1,0)
13.87	6.3846	3.9	(1,1,0)
13.88	6.3798	2.7	(1,0,0)
20.35	4.3643	1.2	(0,0,1)
24.13	3.6890	1.6	(1,2,0)
24.70	3.6039	1.4	(0,1,1)
24.71	3.6030	1.5	(1,1,1)
24.72	3.6021	1.9	(1,0,1)
31.78	2.8161	2.4	(1,-1,1)
34.84	2.5753	1.0	(2,0,1)
37.23	2.4153	24.9	(1,3,0)
37.27	2.4124	24.5	(2,-1,0)
37.28	2.4119	25.2	(3,2,0)
41.38	2.1822	74.4	(0,0,2)
42.79	2.1132	100.0	(1,3,1)
42.83	2.1113	99.8	(2,-1,1)
42.84	2.1110	99.2	(3,2,1)
56.86	1.6192	14.3	(1,3,2)
56.90	1.6183	14.1	(2,-1,2)
56.90	1.6182	14.5	(3,2,2)
67.15	1.3940	16.4	(1,-4,0)
67.17	1.3937	16.6	(4,5,0)
67.26	1.3920	16.4	(5,1,0)
76.43	1.2462	17.5	(1,3,3)

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Energy Properties

Formation Energy/atom

-0.10224

eV/atom

Energy/atom

-26.16472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1647

eV/atom

Volume/atom

14.67

Å³

c/a Ratio

0.5924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.571

Element Family

4d-TM

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

3.8834

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.863%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1575

smaller = more stable mixing

VEC

7.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.571

Related Tasks

Related computation task IDs (1)

aaahfjht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292997

Reference Citation

The crystal structure and related material properties of Tc5Pd8W were obtained from the Materials Project database (MP-ID: mp-3292997, 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_Tc5Pd8W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36671031
_cell_length_b   7.37795379
_cell_length_c   4.36432507
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   59.99986167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc5Pd8W
_chemical_formula_sum   'Tc5 Pd8 W1'
_cell_volume   205.42658190
_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
  Tc  Tc0  1  0.30037559  0.57005748  0.00000000  1.0
  Tc  Tc1  1  0.42723023  0.84365382  0.00000000  1.0
  Tc  Tc2  1  0.52079232  0.39464867  0.50000000  1.0
  Tc  Tc3  1  0.65005670  0.67135605  0.50000000  1.0
  Tc  Tc4  1  0.25238992  0.79448519  0.50000000  1.0
  Pd  Pd5  1  0.57182978  0.14597833  0.00000000  1.0
  Pd  Pd6  1  0.14144338  0.28740622  0.00000000  1.0
  Pd  Pd7  1  0.85294315  0.71516018  0.00000000  1.0
  Pd  Pd8  1  0.00605354  0.99405717  0.00000000  1.0
  Pd  Pd9  1  0.38027080  0.09023152  0.50000000  1.0
  Pd  Pd10  1  0.94976441  0.24062734  0.50000000  1.0
  Pd  Pd11  1  0.09887063  0.52618493  0.50000000  1.0
  Pd  Pd12  1  0.80921245  0.95348793  0.50000000  1.0
  W  W13  1  0.70532710  0.43923015  0.00000000  1.0

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