BaAs2Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9769 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaAs2Pt

MP-ID

mp-9769

Elements

Sites

Density

8.4581

g/cm³

Volume

189.36

Å³

Cell a

4.6395

Cell b

4.7345

Cell c

8.9398

α Angle

105.36

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
10.26	8.6206	75.9	(0,0,1)
19.44	4.5655	2.6	(0,1,-1)
19.44	4.5655	2.6	(0,1,0)
21.75	4.0854	3.7	(1,0,1)
24.36	3.6542	3.5	(0,1,-2)
24.36	3.6542	3.5	(0,1,1)
27.41	3.2541	100.0	(1,1,-1)
28.26	3.1578	41.2	(1,0,2)
31.16	2.8707	54.3	(1,1,-2)
32.11	2.7873	47.2	(0,1,-3)
32.11	2.7873	47.2	(0,1,2)
36.79	2.4429	57.9	(1,0,3)
37.65	2.3893	4.1	(1,1,-3)
37.65	2.3893	4.1	(1,1,2)
38.01	2.3673	60.6	(0,2,-1)
38.82	2.3197	57.2	(2,0,0)
39.48	2.2828	3.2	(0,2,-2)
39.48	2.2828	3.2	(0,2,0)
40.26	2.2400	6.0	(2,0,1)
41.32	2.1851	1.7	(0,1,-4)
41.32	2.1851	1.7	(0,1,3)
41.92	2.1552	1.2	(0,0,4)
43.77	2.0681	1.3	(2,1,-1)
45.91	1.9768	11.8	(1,1,-4)

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Energy Properties

Formation Energy/atom

-0.84452

eV/atom

Energy/atom

-5.17711

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7914

eV/atom

Volume/atom

23.67

Å³

c/a Ratio

1.9269

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

28.099%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5745

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)

aaadnejm aaaemthl aaaeuasv aaaezyoo aaafskip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9769

Reference Citation

The crystal structure and related material properties of BaAs2Pt were obtained from the Materials Project database (MP-ID: mp-9769, 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_BaAs2Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63944883
_cell_length_b   4.73452173
_cell_length_c   8.93976655
_cell_angle_alpha   105.35515387
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAs2Pt
_chemical_formula_sum   'Ba2 As4 Pt2'
_cell_volume   189.35735678
_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  0.25000000  0.60487493  0.20974887  1.0
  Ba  Ba1  1  0.75000000  0.39512507  0.79025113  1.0
  As  As2  1  0.25000000  0.96007743  0.92015587  1.0
  As  As3  1  0.75000000  0.03992257  0.07984413  1.0
  As  As4  1  0.75000000  0.75040114  0.50080028  1.0
  As  As5  1  0.25000000  0.24959886  0.49919972  1.0
  Pt  Pt6  1  0.75000000  0.18929504  0.37858907  1.0
  Pt  Pt7  1  0.25000000  0.81070496  0.62141093  1.0

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