Ba(CuAs)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9247 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba(CuAs)2

MP-ID

mp-9247

Elements

Sites

Density

6.5806

g/cm³

Volume

104.53

Å³

Cell a

4.2332

Cell b

4.2332

Cell c

6.5566

α Angle

108.83

β Angle

108.83

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.19	5.8334	4.8	(0,0,1)
22.34	3.9793	3.7	(1,0,-1)
22.34	3.9793	1.2	(1,0,0)
29.85	2.9933	11.1	(1,1,-1)
29.85	2.9933	11.1	(1,-1,0)
30.65	2.9167	8.2	(0,0,2)
31.23	2.8639	100.0	(1,0,-2)
31.23	2.8639	33.3	(1,0,1)
33.65	2.6632	20.5	(1,1,-2)
33.65	2.6632	61.6	(1,-1,1)
42.72	2.1166	34.1	(0,2,-1)
42.72	2.1166	34.1	(2,0,-1)
43.31	2.0890	7.7	(1,1,-3)
43.31	2.0890	7.7	(1,1,1)
44.33	2.0435	4.6	(1,0,-3)
44.33	2.0435	9.2	(0,1,-3)
44.33	2.0435	4.6	(1,0,2)
46.72	1.9445	1.2	(0,0,3)
53.49	1.7131	3.2	(2,0,-3)
53.49	1.7131	1.6	(0,2,1)
53.49	1.7131	1.6	(2,0,1)
53.86	1.7022	7.0	(1,2,-3)
53.86	1.7022	28.0	(2,1,-3)
53.86	1.7022	14.0	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.50933

eV/atom

Energy/atom

-4.40086

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1027

eV/atom

Volume/atom

20.91

Å³

c/a Ratio

1.5489

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

58.575

GPa

G_VRH

26.516

GPa

Young's Modulus E

69.118

GPa

Poisson Ratio ν

0.303

Pugh Ratio K/G

2.209

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

2.454

Lame λ

40.898

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4767

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmqet aaadstmk aaaegtah aaaeuill aaafjihq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9247

Reference Citation

The crystal structure and related material properties of Ba(CuAs)2 were obtained from the Materials Project database (MP-ID: mp-9247, 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_Ba(CuAs)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23318505
_cell_length_b   4.23318592
_cell_length_c   6.55657359
_cell_angle_alpha   108.83355760
_cell_angle_beta   108.83356756
_cell_angle_gamma   89.99999250
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba(CuAs)2
_chemical_formula_sum   'Ba1 Cu2 As2'
_cell_volume   104.53395501
_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
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  As  As3  1  0.64314031  0.64314031  0.28627961  1.0
  As  As4  1  0.35685969  0.35685969  0.71372039  1.0

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