Ba9(Pd2Au)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296650 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba9(Pd2Au)2

MP-ID

mp-3296650

Elements

Sites

Density

6.0967

g/cm³

Volume

559.86

Å³

Cell a

8.6097

Cell b

8.6087

Cell c

8.5757

α Angle

71.96

β Angle

72.31

γ Angle

72.20

Space Group

Point Group

Crystal System

Triclinic

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
11.09	7.9758	35.2	(1,0,0)
11.12	7.9592	27.0	(0,1,0)
11.15	7.9333	66.8	(0,0,1)
13.76	6.4349	8.1	(1,1,0)
14.05	6.3041	30.8	(1,1,1)
17.48	5.0727	21.8	(1,-1,0)
17.49	5.0693	12.2	(1,0,-1)
17.57	5.0478	11.1	(0,1,-1)
20.73	4.2841	4.3	(1,-1,-1)
20.82	4.2673	1.7	(1,1,-1)
20.84	4.2634	8.0	(1,-1,1)
21.34	4.1645	1.4	(2,1,1)
21.39	4.1540	3.2	(1,1,2)
22.34	3.9796	4.3	(0,2,0)
22.47	3.9563	6.2	(0,2,1)
22.48	3.9543	1.4	(2,1,0)
22.52	3.9480	2.1	(2,0,1)
22.61	3.9325	1.2	(1,0,2)
25.62	3.4766	17.7	(2,2,1)
25.64	3.4750	15.9	(1,2,2)
25.69	3.4680	30.3	(2,1,2)
27.25	3.2725	3.3	(2,-1,0)
27.25	3.2725	52.5	(2,0,-1)
27.28	3.2691	46.2	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.49302

eV/atom

Energy/atom

-29.26022

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2602

eV/atom

Volume/atom

37.32

Å³

c/a Ratio

0.9961

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0064

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

Ba · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9276

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7122

J/mol·K

Ω Parameter

2.7455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7046

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8444

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.582

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.600

Related Tasks

Related computation task IDs (1)

aaahfosg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296650

Reference Citation

The crystal structure and related material properties of Ba9(Pd2Au)2 were obtained from the Materials Project database (MP-ID: mp-3296650, 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_Ba9(Pd2Au)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60965062
_cell_length_b   8.60867988
_cell_length_c   8.57569053
_cell_angle_alpha   71.95815231
_cell_angle_beta   72.30833703
_cell_angle_gamma   72.20494873
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba9(Pd2Au)2
_chemical_formula_sum   'Ba9 Pd4 Au2'
_cell_volume   559.86295850
_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
  Ba  Ba0  1  0.99546415  0.99768001  0.00249682  1.0
  Ba  Ba1  1  0.79860931  0.80278376  0.79283475  1.0
  Ba  Ba2  1  0.20370351  0.20745704  0.21028958  1.0
  Ba  Ba3  1  0.32348406  0.61722665  0.84035701  1.0
  Ba  Ba4  1  0.83582610  0.31897287  0.61359994  1.0
  Ba  Ba5  1  0.62026980  0.83868127  0.32776218  1.0
  Ba  Ba6  1  0.67631603  0.38360715  0.16146604  1.0
  Ba  Ba7  1  0.15544782  0.67646469  0.38966260  1.0
  Ba  Ba8  1  0.38675256  0.15984499  0.67118280  1.0
  Pd  Pd9  1  0.13373675  0.96346209  0.59102257  1.0
  Pd  Pd10  1  0.58832851  0.13057928  0.96414594  1.0
  Pd  Pd11  1  0.96326315  0.58971962  0.13057622  1.0
  Pd  Pd12  1  0.87031046  0.03709382  0.40708942  1.0
  Au  Au13  1  0.40966239  0.86580659  0.03956863  1.0
  Au  Au14  1  0.03882540  0.41062018  0.85794552  1.0

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