Th7TcPd2

High-Entropy Materials HEA

MP-ID: mp-3296402 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Th7TcPd2

MP-ID

mp-3296402

Elements

Sites

Density

11.5498

g/cm³

Volume

556.43

Å³

Cell a

10.0429

Cell b

10.0825

Cell c

6.3537

α Angle

90.00

β Angle

90.02

γ Angle

120.13

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
10.14	8.7202	3.6	(0,1,0)
10.18	8.6859	1.6	(1,0,0)
17.59	5.0413	2.9	(1,-2,0)
17.66	5.0214	3.3	(1,1,0)
22.57	3.9401	1.1	(1,1,-1)
24.76	3.5953	3.1	(0,2,-1)
24.76	3.5953	3.1	(2,-2,-1)
24.77	3.5948	7.8	(0,2,1)
24.83	3.5859	3.3	(2,0,-1)
24.84	3.5849	2.9	(2,0,1)
27.02	3.2997	31.4	(1,-3,0)
27.10	3.2904	18.3	(1,2,0)
27.10	3.2904	18.3	(3,-2,0)
27.15	3.2848	14.3	(2,1,0)
27.15	3.2848	14.3	(3,-1,0)
28.09	3.1769	11.7	(0,0,2)
29.93	2.9851	69.4	(1,-1,-2)
29.94	2.9848	84.4	(0,1,2)
29.95	2.9839	41.0	(1,0,-2)
29.95	2.9833	38.6	(1,0,2)
30.53	2.9284	96.1	(1,-3,1)
30.53	2.9283	73.7	(1,-3,-1)
30.59	2.9221	54.1	(1,2,-1)
30.59	2.9221	54.1	(3,-2,-1)

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Energy Properties

Formation Energy/atom

-0.38908

eV/atom

Energy/atom

-59.01032

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-59.0103

eV/atom

Volume/atom

27.82

Å³

c/a Ratio

0.6327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Th · 0.700

Element Family

Actinide

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8018

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6663

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3747

smaller = more stable mixing

VEC

3.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7298

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfois

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296402

Reference Citation

The crystal structure and related material properties of Th7TcPd2 were obtained from the Materials Project database (MP-ID: mp-3296402, 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_Th7TcPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04285644
_cell_length_b   10.08253509
_cell_length_c   6.35370904
_cell_angle_alpha   89.99999789
_cell_angle_beta   90.01532882
_cell_angle_gamma   120.13077264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th7TcPd2
_chemical_formula_sum   'Th14 Tc2 Pd4'
_cell_volume   556.43075808
_cell_formula_units_Z   2
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
  Th  Th0  1  0.45376398  0.53779602  0.28689094  1.0
  Th  Th1  1  0.08637209  0.54318604  0.29154702  1.0
  Th  Th2  1  0.92233135  0.46116517  0.78342361  1.0
  Th  Th3  1  0.24437323  0.12218711  0.50563455  1.0
  Th  Th4  1  0.53413985  0.07585154  0.78128948  1.0
  Th  Th5  1  0.74284447  0.87142223  0.00226765  1.0
  Th  Th6  1  0.66732292  0.33366046  0.34816420  1.0
  Th  Th7  1  0.12904655  0.86936701  0.99898632  1.0
  Th  Th8  1  0.45376398  0.91596896  0.28689094  1.0
  Th  Th9  1  0.53413985  0.45828831  0.78128948  1.0
  Th  Th10  1  0.88425808  0.13675765  0.50364005  1.0
  Th  Th11  1  0.12904655  0.25967954  0.99898632  1.0
  Th  Th12  1  0.88425808  0.74750243  0.50364005  1.0
  Th  Th13  1  0.32950449  0.66475225  0.80230804  1.0
  Tc  Tc14  1  0.18822861  0.36567554  0.54514379  1.0
  Tc  Tc15  1  0.18822861  0.82255308  0.54514379  1.0
  Pd  Pd16  1  0.80780045  0.62068703  0.05399707  1.0
  Pd  Pd17  1  0.80780045  0.18711342  0.05399707  1.0
  Pd  Pd18  1  0.63205591  0.81602796  0.55404129  1.0
  Pd  Pd19  1  0.38071751  0.19035825  0.05671234  1.0

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