Ag3(P3Pd10)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294879 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ag3(P3Pd10)2

MP-ID

mp-3294879

Elements

Sites

Density

10.0259

g/cm³

Volume

436.90

Å³

Cell a

8.5172

Cell b

8.5172

Cell c

8.5172

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

Stability

Yes

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
24.51	3.6318	1.6	(2,1,0)
29.67	3.0113	1.8	(2,2,0)
33.26	2.6934	20.7	(3,2,1)
36.55	2.4587	25.4	(3,1,0)
38.85	2.3181	100.0	(3,2,0)
42.45	2.1293	27.2	(4,2,2)
44.50	2.0360	20.1	(4,2,1)
44.50	2.0360	8.3	(3,-1,1)
45.17	2.0075	4.8	(4,3,3)
45.17	2.0075	7.9	(3,4,3)
47.76	1.9045	1.5	(4,3,1)
49.63	1.8369	1.6	(4,1,0)
50.24	1.8159	4.7	(4,2,0)
50.24	1.8159	6.6	(2,4,4)
54.97	1.6704	1.1	(5,3,2)
54.97	1.6704	1.1	(3,5,2)
61.60	1.5056	4.8	(4,4,0)
63.71	1.4607	6.4	(5,1,0)
65.79	1.4195	24.4	(5,3,0)
67.32	1.3909	8.9	(6,3,2)
67.32	1.3909	4.9	(3,6,4)
69.84	1.3467	4.3	(6,4,2)
71.34	1.3221	5.1	(5,4,0)
71.34	1.3221	2.5	(4,-1,4)

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Energy Properties

Formation Energy/atom

-0.43573

eV/atom

Energy/atom

-20.34226

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3423

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

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 · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8169

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7918

J/mol·K

Ω Parameter

1.4516

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0816

smaller = more stable mixing

VEC

9.069

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.804

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7436

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.651

Family

Interstitial Alloy

Matrix Element

Pd · 0.690

Related Tasks

Related computation task IDs (1)

aaahfmcd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294879

Reference Citation

The crystal structure and related material properties of Ag3(P3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3294879, 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_Ag3(P3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51721105
_cell_length_b   8.51721053
_cell_length_c   8.51721096
_cell_angle_alpha   59.99999831
_cell_angle_beta   60.00000034
_cell_angle_gamma   59.99999602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3(P3Pd10)2
_chemical_formula_sum   'Ag3 P6 Pd20'
_cell_volume   436.89510642
_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
  Ag  Ag0  1  0.25000000  0.25000000  0.25000000  1.0
  Ag  Ag1  1  0.75000000  0.75000000  0.75000000  1.0
  Ag  Ag2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.73398854  0.73398854  0.26601146  1.0
  P  P4  1  0.26601146  0.26601146  0.73398854  1.0
  P  P5  1  0.26601146  0.73398854  0.73398854  1.0
  P  P6  1  0.73398854  0.26601146  0.73398854  1.0
  P  P7  1  0.26601146  0.73398854  0.26601146  1.0
  P  P8  1  0.73398854  0.26601146  0.26601146  1.0
  Pd  Pd9  1  0.61624309  0.61624309  0.61624309  1.0
  Pd  Pd10  1  0.38375691  0.84872726  0.38375691  1.0
  Pd  Pd11  1  0.65721458  0.34278542  0.00000000  1.0
  Pd  Pd12  1  0.00000000  0.34278542  0.65721458  1.0
  Pd  Pd13  1  0.65721458  1.00000000  0.00000000  1.0
  Pd  Pd14  1  0.61624309  0.61624309  0.15127274  1.0
  Pd  Pd15  1  0.00000000  0.00000000  0.65721458  1.0
  Pd  Pd16  1  0.00000000  0.34278542  0.00000000  1.0
  Pd  Pd17  1  0.65721458  1.00000000  0.34278542  1.0
  Pd  Pd18  1  0.34278542  0.00000000  1.00000000  1.0
  Pd  Pd19  1  1.00000000  0.65721458  1.00000000  1.0
  Pd  Pd20  1  0.34278542  0.00000000  0.65721458  1.0
  Pd  Pd21  1  1.00000000  0.65721458  0.34278542  1.0
  Pd  Pd22  1  0.34278542  0.65721458  1.00000000  1.0
  Pd  Pd23  1  0.15127274  0.61624309  0.61624309  1.0
  Pd  Pd24  1  0.38375691  0.38375691  0.38375691  1.0
  Pd  Pd25  1  0.84872726  0.38375691  0.38375691  1.0
  Pd  Pd26  1  0.38375691  0.38375691  0.84872726  1.0
  Pd  Pd27  1  0.61624309  0.15127274  0.61624309  1.0
  Pd  Pd28  1  0.00000000  0.00000000  0.34278542  1.0

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