K(Cu2As)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-8608 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

K(Cu2As)2

MP-ID

mp-8608

Elements

Sites

Density

5.8999

g/cm³

Volume

124.72

Å³

Cell a

8.9393

Cell b

8.9393

Cell c

8.9393

α Angle

26.43

β Angle

26.43

γ Angle

26.43

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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	8.6223	100.0	(1,1,1)
20.60	4.3111	2.8	(2,2,2)
26.10	3.4138	1.5	(1,1,0)
28.75	3.1047	2.9	(1,1,2)
28.75	3.1047	5.7	(2,1,1)
30.60	2.9211	4.4	(2,2,1)
31.12	2.8741	9.5	(3,3,3)
35.11	2.5560	7.4	(2,2,3)
35.11	2.5560	14.8	(3,2,2)
37.68	2.3872	6.3	(3,3,2)
43.33	2.0884	33.8	(4,3,3)
44.33	2.0434	54.5	(1,0,-1)
45.63	1.9884	16.1	(2,1,0)
49.35	1.8465	1.8	(3,2,1)
52.78	1.7345	12.7	(5,4,4)
53.70	1.7069	1.4	(2,2,0)
55.15	1.6654	3.4	(3,2,4)
55.15	1.6654	6.9	(4,3,2)
57.76	1.5961	3.1	(3,1,3)
57.76	1.5961	1.6	(3,3,1)
59.55	1.5524	1.6	(4,2,2)
63.24	1.4705	1.9	(6,5,5)
63.72	1.4606	10.1	(4,4,2)
71.32	1.3223	4.9	(5,5,3)

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Energy Properties

Formation Energy/atom

-0.17922

eV/atom

Energy/atom

-4.01757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.4813

eV/atom

Volume/atom

17.82

Å³

c/a Ratio

1.0000

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

51.763

GPa

G_VRH

20.635

GPa

Young's Modulus E

54.644

GPa

Poisson Ratio ν

0.324

Pugh Ratio K/G

2.509

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

4.660

Lame λ

38.006

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Cu-based Alloy

Matrix Element

Cu · 0.571

Related Tasks

Related computation task IDs (5)

aaadmtij aaaembjb aaaeurjr aaaezysd aaafwxmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8608

Reference Citation

The crystal structure and related material properties of K(Cu2As)2 were obtained from the Materials Project database (MP-ID: mp-8608, 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_K(Cu2As)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93927992
_cell_length_b   8.93927992
_cell_length_c   8.93928040
_cell_angle_alpha   26.42820338
_cell_angle_beta   26.42820338
_cell_angle_gamma   26.42820391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(Cu2As)2
_chemical_formula_sum   'K1 Cu4 As2'
_cell_volume   124.71902704
_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
  K  K0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.14532130  0.14532130  0.14532130  1.0
  Cu  Cu2  1  0.85467870  0.85467870  0.85467870  1.0
  Cu  Cu3  1  0.44660302  0.44660302  0.44660302  1.0
  Cu  Cu4  1  0.55339698  0.55339698  0.55339698  1.0
  As  As5  1  0.24081017  0.24081017  0.24081017  1.0
  As  As6  1  0.75918983  0.75918983  0.75918983  1.0

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