Ac2CuSi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-867122 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ac2CuSi

MP-ID

mp-867122

Elements

Sites

Density

8.0640

g/cm³

Volume

112.36

Å³

Cell a

5.4163

Cell b

5.4163

Cell c

5.4163

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

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 12)

2θ	d (Å)	I	hkl
20.08	4.4224	1.2	(1,1,1)
23.22	3.8299	47.8	(1,1,0)
33.08	2.7082	100.0	(2,1,1)
40.81	2.2112	15.5	(2,2,2)
47.48	1.9150	18.4	(2,2,0)
53.50	1.7128	21.9	(3,2,1)
59.08	1.5636	38.6	(3,3,2)
69.41	1.3541	12.0	(4,2,2)
74.29	1.2766	10.8	(4,3,3)
79.07	1.2111	16.8	(3,2,-1)
83.76	1.1548	6.5	(4,2,0)
88.42	1.1056	4.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.27116

eV/atom

Energy/atom

-39.49504

eV/atom

Energy above Hull

0.1108

eV/atom

Uncorrected Energy

-39.4950

eV/atom

Volume/atom

28.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

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

Ac · 0.500

Element Family

Actinide

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.5892

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4000

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.435

Family

Interstitial Alloy

Matrix Element

Ac · 0.500

Related Tasks

Related computation task IDs (5)

aaadmfsx aaadwfuf aaaehbxn aaaeouta aaafcigk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867122

Reference Citation

The crystal structure and related material properties of Ac2CuSi were obtained from the Materials Project database (MP-ID: mp-867122, 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_Ac2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41631833
_cell_length_b   5.41631833
_cell_length_c   5.41631833
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac2CuSi
_chemical_formula_sum   'Ac2 Cu1 Si1'
_cell_volume   112.35632999
_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  0.00000000  -0.00000000  0.00000000  1.0
  Ac  Ac1  1  0.49999900  0.49999900  0.49999900  1.0
  Cu  Cu2  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si3  1  0.74999900  0.74999900  0.74999900  1.0

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