AlCu3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008555 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

AlCu3

MP-ID

mp-1008555

Elements

Sites

Density

7.5090

g/cm³

Volume

48.12

Å³

Cell a

3.6374

Cell b

3.6374

Cell c

3.6374

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
24.47	3.6374	10.9	(1,0,0)
34.88	2.5720	9.0	(1,1,0)
43.07	2.1000	100.0	(1,1,1)
50.16	1.8187	46.8	(2,0,0)
56.58	1.6267	4.0	(2,1,0)
62.55	1.4850	2.8	(2,1,1)
73.66	1.2860	27.1	(2,2,0)
78.96	1.2125	1.6	(3,0,0)
84.17	1.1502	1.1	(3,1,0)
89.33	1.0967	32.3	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.19345

eV/atom

Energy/atom

-10.01157

eV/atom

Energy above Hull

0.0085

eV/atom

Uncorrected Energy

-10.0116

eV/atom

Volume/atom

12.03

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

138.447

GPa

G_VRH

41.554

GPa

Young's Modulus E

113.324

GPa

Poisson Ratio ν

0.364

Pugh Ratio K/G

3.332

Vickers Hardness Est.

1.329

GPa

Ductility

Brittle

Anisotropy

10.074

Lame λ

110.744

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

3d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

10.0740

Homogeneous Poisson ν

0.3640

Debye Temperature

344.2

Sound Velocity

2,649.7

m/s

Homogeneity

0.3640

Related Tasks

Related computation task IDs (5)

aaadnqtw aaadrhmy aaaehdyg aaaetaxx aaafygwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008555

Reference Citation

The crystal structure and related material properties of AlCu3 were obtained from the Materials Project database (MP-ID: mp-1008555, 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_AlCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63737667
_cell_length_b   3.63737667
_cell_length_c   3.63737667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3
_chemical_formula_sum   'Al1 Cu3'
_cell_volume   48.12434491
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu2  1  0.50000000  -0.00000000  0.50000000  1.0
  Cu  Cu3  1  -0.00000000  0.50000000  0.50000000  1.0

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