BaAsPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9744 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaAsPd

MP-ID

mp-9744

Elements

Sites

Density

6.6775

g/cm³

Volume

79.25

Å³

Cell a

4.3691

Cell b

4.3691

Cell c

4.7936

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 23)

2θ	d (Å)	I	hkl
18.51	4.7936	5.1	(0,0,0,1)
23.51	3.7838	5.9	(1,0,-1,0)
30.09	2.9700	50.0	(1,0,-1,1)
30.09	2.9700	100.0	(1,-1,0,1)
37.53	2.3968	27.0	(0,0,0,2)
41.33	2.1846	61.6	(2,-1,-1,0)
44.76	2.0248	1.4	(1,0,-1,2)
45.64	1.9879	2.7	(2,-1,-1,1)
51.96	1.7598	10.6	(2,0,-2,1)
51.96	1.7598	21.2	(2,-2,0,1)
57.04	1.6145	47.2	(2,-1,-1,2)
63.17	1.4720	17.6	(1,0,-1,3)
68.46	1.3704	9.3	(3,-1,-2,1)
68.46	1.3704	18.5	(3,-2,-1,1)
75.36	1.2613	3.5	(3,0,-3,0)
75.36	1.2613	6.9	(3,-3,0,0)
78.33	1.2207	3.2	(2,0,-2,3)
78.33	1.2207	6.4	(2,-2,0,3)
80.08	1.1984	2.9	(0,0,0,4)
87.37	1.1162	4.8	(3,0,-3,2)
87.37	1.1162	9.7	(3,-3,0,2)
89.79	1.0923	4.6	(4,-2,-2,0)
89.79	1.0923	2.3	(2,-4,2,0)

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Energy Properties

Formation Energy/atom

-0.92680

eV/atom

Energy/atom

-4.84979

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4153

eV/atom

Volume/atom

26.42

Å³

c/a Ratio

1.0972

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

58.991

GPa

G_VRH

26.110

GPa

Young's Modulus E

68.259

GPa

Poisson Ratio ν

0.307

Pugh Ratio K/G

2.259

Vickers Hardness Est.

2.196

GPa

Ductility

Brittle

Anisotropy

0.236

Lame λ

41.584

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6129

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2360

Homogeneous Poisson ν

0.3070

Debye Temperature

318.5

Sound Velocity

2,210.7

m/s

Homogeneity

0.3070

Related Tasks

Related computation task IDs (5)

aaadmpxm aaadrlry aaaehmxr aaaeuroy aaafjiqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9744

Reference Citation

The crystal structure and related material properties of BaAsPd were obtained from the Materials Project database (MP-ID: mp-9744, 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_BaAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36911852
_cell_length_b   4.36911799
_cell_length_c   4.79356964
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999618
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsPd
_chemical_formula_sum   'Ba1 As1 Pd1'
_cell_volume   79.24598872
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  As  As1  1  0.66666700  0.33333300  0.50000000  1.0
  Pd  Pd2  1  0.33333300  0.66666700  0.50000000  1.0

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