AlCuAu2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867306 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

AlCuAu2

MP-ID

mp-867306

Elements

Sites

Density

13.3169

g/cm³

Volume

60.41

Å³

Cell a

4.4043

Cell b

4.4043

Cell c

4.4043

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
24.76	3.5961	1.8	(1,1,1)
28.66	3.1143	47.1	(1,1,0)
40.98	2.2021	100.0	(2,1,1)
50.78	1.7980	13.7	(2,2,2)
59.35	1.5571	16.8	(2,2,0)
67.22	1.3928	18.4	(3,2,1)
74.65	1.2714	34.4	(3,3,2)
88.88	1.1011	11.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.25772

eV/atom

Energy/atom

-3.85586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9555

eV/atom

Volume/atom

15.10

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

134.721

GPa

G_VRH

18.751

GPa

Young's Modulus E

53.759

GPa

Poisson Ratio ν

0.433

Pugh Ratio K/G

7.185

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

28.752

Lame λ

122.220

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (5)

aaaciavb aaadupvw aaaegxzf aaaesirq aaafsljo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867306

Reference Citation

The crystal structure and related material properties of AlCuAu2 were obtained from the Materials Project database (MP-ID: mp-867306, 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_AlCuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40426591
_cell_length_b   4.40426591
_cell_length_c   4.40426591
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCuAu2
_chemical_formula_sum   'Al1 Cu1 Au2'
_cell_volume   60.40954954
_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
  Al  Al0  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu1  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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