AlCu3

传统材料 TRA

MP-ID: mp-1183216 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AlCu3

MP-ID

mp-1183216

Elements

Sites

Density

7.5160

g/cm³

Volume

96.16

Å³

Cell a

5.1379

Cell b

5.1379

Cell c

4.2061

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

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 14)

2θ	d (Å)	I	hkl
19.95	4.4496	5.6	(1,0,-1,0)
29.22	3.0566	11.1	(1,0,-1,1)
34.93	2.5690	4.9	(2,-1,-1,0)
40.55	2.2248	24.6	(2,0,-2,0)
43.01	2.1031	27.6	(0,0,0,2)
46.16	1.9666	100.0	(2,0,-2,1)
47.84	1.9014	1.1	(1,0,-1,2)
56.55	1.6273	2.2	(2,-1,-1,2)
59.17	1.5616	3.1	(3,-1,-2,1)
60.59	1.5283	13.9	(2,0,-2,2)
73.77	1.2845	14.8	(4,-2,-2,0)
81.07	1.1862	16.9	(2,0,-2,3)
87.74	1.1124	2.3	(4,0,-4,0)
89.38	1.0962	17.7	(4,-2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.19944

eV/atom

Energy/atom

-10.01756

eV/atom

Energy above Hull

0.0025

eV/atom

Uncorrected Energy

-10.0176

eV/atom

Volume/atom

12.02

Å³

c/a Ratio

0.8187

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.930

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadoqee aaadvrfd aaaekzja aaaeptft aaafbiwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183216

Reference Citation

The crystal structure and related material properties of AlCu3 were obtained from the Materials Project database (MP-ID: mp-1183216, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_AlCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13791729
_cell_length_b   5.13791729
_cell_length_c   4.20614006
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu3
_chemical_formula_sum   'Al2 Cu6'
_cell_volume   96.15870093
_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
  Al  Al0  1  0.33333300  0.66666700  0.75000000  1.0
  Al  Al1  1  0.66666700  0.33333300  0.25000000  1.0
  Cu  Cu2  1  0.16553236  0.33106571  0.25000000  1.0
  Cu  Cu3  1  0.66893429  0.83446764  0.25000000  1.0
  Cu  Cu4  1  0.16553236  0.83446764  0.25000000  1.0
  Cu  Cu5  1  0.83446764  0.66893429  0.75000000  1.0
  Cu  Cu6  1  0.33106571  0.16553236  0.75000000  1.0
  Cu  Cu7  1  0.83446764  0.16553236  0.75000000  1.0

Get direct link