AcCu3

Traditional Materials TRA

MP-ID: mp-1183114 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

AcCu3

MP-ID

mp-1183114

Elements

Sites

Density

8.5722

g/cm³

Volume

161.80

Å³

Cell a

6.6327

Cell b

6.6327

Cell c

4.2469

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

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 24)

2θ	d (Å)	I	hkl
26.09	3.4149	64.5	(1,0,-1,1)
26.88	3.3164	42.8	(2,-1,-1,0)
31.14	2.8721	24.6	(2,0,-2,0)
37.81	2.3791	100.0	(2,0,-2,1)
41.60	2.1711	23.6	(3,-1,-2,0)
42.58	2.1234	20.5	(0,0,0,2)
47.01	1.9331	9.4	(3,-1,-2,1)
47.49	1.9147	1.3	(3,-3,0,0)
47.49	1.9147	2.6	(3,0,-3,0)
51.07	1.7883	15.5	(2,-1,-1,2)
52.42	1.7455	10.0	(3,0,-3,1)
53.68	1.7075	10.6	(2,0,-2,2)
55.41	1.6582	12.3	(4,-2,-2,0)
57.88	1.5931	3.7	(4,-1,-3,0)
61.04	1.5181	15.0	(3,-1,-2,2)
62.24	1.4916	30.9	(4,-1,-3,1)
64.94	1.4360	1.0	(4,-4,0,0)
64.94	1.4360	2.0	(4,0,-4,0)
65.66	1.4220	3.2	(3,0,-3,2)
68.23	1.3745	1.6	(1,-1,0,3)
68.23	1.3745	3.2	(1,0,-1,3)
69.04	1.3604	1.8	(4,-4,0,1)
69.04	1.3604	3.6	(4,0,-4,1)
72.30	1.3069	11.2	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-0.05956

eV/atom

Energy/atom

-25.35402

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3540

eV/atom

Volume/atom

20.23

Å³

c/a Ratio

0.6403

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.806

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadodqs aaadvqkj aaaemrio aaaeqfsr aaafbauy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183114

Reference Citation

The crystal structure and related material properties of AcCu3 were obtained from the Materials Project database (MP-ID: mp-1183114, 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_AcCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63273527
_cell_length_b   6.63273535
_cell_length_c   4.24688587
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AcCu3
_chemical_formula_sum   'Ac2 Cu6'
_cell_volume   161.80298664
_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
  Ac  Ac0  1  0.33333400  0.66666700  0.75000100  1.0
  Ac  Ac1  1  0.66666600  0.33333400  0.25000200  1.0
  Cu  Cu2  1  0.12331548  0.24663395  0.25000200  1.0
  Cu  Cu3  1  0.75336505  0.87668352  0.25000200  1.0
  Cu  Cu4  1  0.12331748  0.87668352  0.25000200  1.0
  Cu  Cu5  1  0.87668252  0.75336505  0.75000100  1.0
  Cu  Cu6  1  0.24663495  0.12331648  0.75000100  1.0
  Cu  Cu7  1  0.87668352  0.12331648  0.75000100  1.0

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