Ac2CuIr

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-861883 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ac2CuIr

MP-ID

mp-861883

Elements

Sites

Density

11.3222

g/cm³

Volume

104.10

Å³

Cell a

5.2802

Cell b

5.2802

Cell c

5.2802

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 15)

2θ	d (Å)	I	hkl
20.60	4.3113	6.6	(1,1,1)
23.83	3.7337	8.1	(1,1,0)
33.96	2.6401	100.0	(2,1,1)
40.05	2.2515	3.8	(2,2,1)
41.91	2.1556	2.6	(2,2,2)
48.78	1.8668	18.3	(2,2,0)
53.49	1.7131	1.7	(3,2,2)
54.99	1.6697	3.7	(3,2,1)
60.76	1.5243	38.2	(3,1,0)
64.88	1.4371	1.3	(3,3,1)
71.47	1.3201	11.9	(4,2,2)
75.29	1.2622	1.3	(4,3,2)
76.55	1.2446	1.9	(4,3,3)
81.53	1.1807	16.8	(4,3,1)
86.44	1.1257	1.2	(4,4,2)

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Energy Properties

Formation Energy/atom

-0.34230

eV/atom

Energy/atom

-50.46258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-50.4626

eV/atom

Volume/atom

26.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

68.935

GPa

G_VRH

18.099

GPa

Young's Modulus E

49.927

GPa

Poisson Ratio ν

0.379

Pugh Ratio K/G

3.809

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

1.567

Lame λ

56.869

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ac · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Ac-rich Multi-Component

Matrix Element

Ac · 0.500

Related Tasks

Related computation task IDs (5)

aaachssr aaadvzhn aaaegutx aaaesepw aaafbrgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861883

Reference Citation

The crystal structure and related material properties of Ac2CuIr were obtained from the Materials Project database (MP-ID: mp-861883, 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_Ac2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28018337
_cell_length_b   5.28018337
_cell_length_c   5.28018337
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2CuIr
_chemical_formula_sum   'Ac2 Cu1 Ir1'
_cell_volume   104.09551500
_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
  Ac  Ac0  1  0.50000000  0.50000000  0.50000000  1.0
  Ac  Ac1  1  0.00000000  -0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Ir  Ir3  1  0.74999900  0.74999900  0.74999900  1.0

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