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Th2(As2Pd7)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297547 · Space group: Fm-3m (#225)

Basic Information

Formula
Th2(As2Pd7)3
MP-ID
mp-3297547
Elements
3
Sites
29
Density
10.7921
g/cm³
Volume
484.43
ų
Cell a
8.8156
Å
Cell b
8.8156
Å
Cell c
8.8156
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.21 6.2335 4.0 (1,1,0)
23.67 3.7590 1.4 (2,1,2)
24.74 3.5989 7.7 (2,0,0)
28.64 3.1168 3.2 (2,2,0)
32.11 2.7877 19.0 (3,2,1)
32.11 2.7877 13.6 (2,1,3)
35.27 2.5448 9.2 (3,1,0)
35.27 2.5448 27.5 (3,3,2)
37.48 2.3993 100.0 (3,0,0)
40.95 2.2039 64.3 (4,2,2)
42.92 2.1073 15.9 (4,2,1)
42.92 2.1073 15.9 (2,4,1)
43.56 2.0779 7.4 (4,1,1)
46.04 1.9712 2.3 (4,3,1)
46.04 1.9712 1.2 (3,1,4)
47.84 1.9012 1.2 (4,0,1)
48.43 1.8795 13.0 (4,2,0)
48.43 1.8795 26.0 (4,2,4)
59.30 1.5584 9.9 (4,4,0)
60.82 1.5231 1.4 (5,2,0)
61.32 1.5119 3.2 (5,1,0)
61.32 1.5119 7.5 (5,1,4)
63.30 1.4693 16.1 (6,3,3)
63.30 1.4693 16.1 (5,2,5)
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Energy Properties

Formation Energy/atom
-0.54704
eV/atom
Energy/atom
-25.28378
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2838
eV/atom
Volume/atom
16.70
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.724
Element Family
4d-TM
Solute Fraction
0.276
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7441
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1867
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.081%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2271
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6773
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.590
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.724

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297547
Reference Citation

The crystal structure and related material properties of Th2(As2Pd7)3 were obtained from the Materials Project database (MP-ID: mp-3297547, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Th2(As2Pd7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81556189
_cell_length_b   8.81556096
_cell_length_c   8.81556037
_cell_angle_alpha   59.99999854
_cell_angle_beta   60.00000203
_cell_angle_gamma   59.99999998
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2(As2Pd7)3
_chemical_formula_sum   'Th2 As6 Pd21'
_cell_volume   484.43429359
_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
  Th  Th0  1  0.75000000  0.75000000  0.75000000  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  As  As2  1  0.73954289  0.73954289  0.26045711  1.0
  As  As3  1  0.26045711  0.73954289  0.26045711  1.0
  As  As4  1  0.73954289  0.26045711  0.26045711  1.0
  As  As5  1  0.26045711  0.26045711  0.73954289  1.0
  As  As6  1  0.73954289  0.26045711  0.73954289  1.0
  As  As7  1  0.26045711  0.73954289  0.73954289  1.0
  Pd  Pd8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.61711911  0.61711911  0.14864067  1.0
  Pd  Pd10  1  0.61711911  0.14864067  0.61711911  1.0
  Pd  Pd11  1  0.14864067  0.61711911  0.61711911  1.0
  Pd  Pd12  1  0.61711911  0.61711911  0.61711911  1.0
  Pd  Pd13  1  0.38288089  0.38288089  0.85135933  1.0
  Pd  Pd14  1  0.38288089  0.85135933  0.38288089  1.0
  Pd  Pd15  1  0.85135933  0.38288089  0.38288089  1.0
  Pd  Pd16  1  0.38288089  0.38288089  0.38288089  1.0
  Pd  Pd17  1  0.00000000  0.00000000  0.34896644  1.0
  Pd  Pd18  1  0.65103356  0.00000000  0.34896644  1.0
  Pd  Pd19  1  1.00000000  0.65103356  0.34896644  1.0
  Pd  Pd20  1  0.65103356  0.34896644  0.00000000  1.0
  Pd  Pd21  1  0.00000000  0.34896644  1.00000000  1.0
  Pd  Pd22  1  0.00000000  0.34896644  0.65103356  1.0
  Pd  Pd23  1  0.34896644  0.65103356  1.00000000  1.0
  Pd  Pd24  1  0.34896644  1.00000000  0.65103356  1.0
  Pd  Pd25  1  0.34896644  1.00000000  1.00000000  1.0
  Pd  Pd26  1  1.00000000  1.00000000  0.65103356  1.0
  Pd  Pd27  1  1.00000000  0.65103356  0.00000000  1.0
  Pd  Pd28  1  0.65103356  0.00000000  0.00000000  1.0
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