BaAs2Pd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9767 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaAs2Pd

MP-ID

mp-9767

Elements

Sites

Density

6.8727

g/cm³

Volume

190.19

Å³

Cell a

4.6185

Cell b

4.7449

Cell c

8.9961

α Angle

105.26

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.19	8.6790	45.2	(0,0,1)
21.80	4.0771	1.2	(1,0,1)
27.43	3.2512	45.9	(1,1,0)
27.44	3.2507	45.8	(1,1,-1)
28.22	3.1625	31.7	(1,0,2)
30.91	2.8930	7.5	(0,0,3)
31.13	2.8733	93.9	(1,1,1)
31.14	2.8723	93.9	(1,1,-2)
31.93	2.8026	68.9	(0,1,2)
31.95	2.8010	68.7	(0,1,-3)
36.65	2.4517	89.3	(1,0,3)
37.54	2.3960	6.0	(1,1,2)
37.56	2.3949	3.0	(1,1,-3)
37.56	2.3949	3.0	(1,-1,3)
37.92	2.3725	100.0	(0,2,-1)
39.00	2.3092	92.4	(2,0,0)
39.37	2.2889	1.7	(0,2,0)
39.38	2.2881	1.7	(0,2,-2)
40.42	2.2316	3.2	(2,0,1)
41.06	2.1983	1.1	(0,1,3)
41.08	2.1972	1.1	(0,1,-4)
45.71	1.9849	11.2	(1,1,3)
45.73	1.9841	11.2	(1,1,-4)
46.23	1.9638	11.7	(1,0,-4)

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Energy Properties

Formation Energy/atom

-0.81902

eV/atom

Energy/atom

-4.92879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6107

eV/atom

Volume/atom

23.77

Å³

c/a Ratio

1.9478

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.260%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5615

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

As-rich Multi-Component

Matrix Element

As · 0.500

Related Tasks

Related computation task IDs (5)

aaadndzt aaaelztr aaaeubwo aaafabds aaafivxs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9767

Reference Citation

The crystal structure and related material properties of BaAs2Pd were obtained from the Materials Project database (MP-ID: mp-9767, 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_BaAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61846783
_cell_length_b   4.74490483
_cell_length_c   8.99605208
_cell_angle_alpha   105.25565847
_cell_angle_beta   90.00000270
_cell_angle_gamma   90.00000061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Pd
_chemical_formula_sum   'Ba2 As4 Pd2'
_cell_volume   190.19420611
_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
  Ba  Ba0  1  0.24999996  0.60554036  0.21103978  1.0
  Ba  Ba1  1  0.75000001  0.39446820  0.78894903  1.0
  As  As2  1  0.25000006  0.96131712  0.92276763  1.0
  As  As3  1  0.74999993  0.03862321  0.07719938  1.0
  As  As4  1  0.75000002  0.75053458  0.50095614  1.0
  As  As5  1  0.25000000  0.24947940  0.49904188  1.0
  Pd  Pd6  1  0.74999999  0.18824313  0.37619661  1.0
  Pd  Pd7  1  0.25000003  0.81179399  0.62384956  1.0

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