BaCuAs

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9898 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaCuAs

MP-ID

mp-9898

Elements

Sites

Density

6.0254

g/cm³

Volume

152.01

Å³

Cell a

4.3387

Cell b

4.3387

Cell c

9.3245

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 18)

2θ	d (Å)	I	hkl
23.68	3.7575	7.5	(1,0,-1,0)
30.56	2.9256	100.0	(1,0,-1,2)
38.62	2.3311	16.2	(0,0,0,4)
41.63	2.1694	39.1	(2,-1,-1,0)
45.81	1.9809	2.6	(1,0,-1,4)
52.51	1.7426	21.3	(2,0,-2,2)
58.08	1.5881	28.7	(2,-1,-1,4)
63.61	1.4628	1.0	(2,0,-2,4)
64.93	1.4361	11.1	(1,0,-1,6)
69.15	1.3586	6.2	(3,-2,-1,2)
69.15	1.3586	12.3	(3,-1,-2,2)
75.98	1.2525	2.1	(3,-3,0,0)
75.98	1.2525	4.3	(3,0,-3,0)
80.15	1.1975	2.1	(2,-2,0,6)
80.15	1.1975	4.1	(2,0,-2,6)
82.82	1.1656	1.7	(0,0,0,8)
88.65	1.1033	3.0	(3,-3,0,4)
88.65	1.1033	5.9	(3,0,-3,4)

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Energy Properties

Formation Energy/atom

-0.74550

eV/atom

Energy/atom

-4.30827

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2056

eV/atom

Volume/atom

25.34

Å³

c/a Ratio

2.1491

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

51.120

GPa

G_VRH

33.441

GPa

Young's Modulus E

82.363

GPa

Poisson Ratio ν

0.231

Pugh Ratio K/G

1.529

Vickers Hardness Est.

6.486

GPa

Ductility

Ductile

Anisotropy

0.110

Lame λ

28.826

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

29.079%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5540

smaller = more stable mixing

VEC

5.333

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

0.1100

Homogeneous Poisson ν

0.2310

Debye Temperature

431.4

Sound Velocity

2,609.9

m/s

Homogeneity

0.2310

Related Tasks

Related computation task IDs (5)

aaadmvjk aaadsmzk aaaemtbt aaaeupjt aaafdgsa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9898

Reference Citation

The crystal structure and related material properties of BaCuAs were obtained from the Materials Project database (MP-ID: mp-9898, 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_BaCuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33874395
_cell_length_b   4.33874384
_cell_length_c   9.32447081
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuAs
_chemical_formula_sum   'Ba2 Cu2 As2'
_cell_volume   152.01373099
_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  -0.00000000  -0.00000000  0.50000000  1.0
  Ba  Ba1  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.66666700  0.33333300  0.25000000  1.0
  Cu  Cu3  1  0.33333300  0.66666700  0.75000000  1.0
  As  As4  1  0.33333300  0.66666700  0.25000000  1.0
  As  As5  1  0.66666700  0.33333300  0.75000000  1.0

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