CrCu2Si

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1007924 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CrCu2Si

MP-ID

mp-1007924

Elements

Sites

Density

6.8199

g/cm³

Volume

50.44

Å³

Cell a

4.1474

Cell b

4.1474

Cell c

4.1474

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 8)

2θ	d (Å)	I	hkl
26.32	3.3863	3.5	(1,1,1)
30.48	2.9326	8.7	(1,1,0)
43.65	2.0737	100.0	(2,1,1)
51.69	1.7685	1.4	(2,2,1)
54.17	1.6932	2.3	(2,2,2)
63.44	1.4663	15.0	(2,2,0)
72.00	1.3115	2.7	(3,2,1)
80.17	1.1972	29.2	(3,3,2)

Get direct link

Energy Properties

Formation Energy/atom

0.20897

eV/atom

Energy/atom

-11.17620

eV/atom

Energy above Hull

0.3167

eV/atom

Uncorrected Energy

-5.6823

eV/atom

Volume/atom

12.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3498

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066410

μB/Å³

Elastic Properties

K_VRH

130.299

GPa

G_VRH

7.905

GPa

Young's Modulus E

23.245

GPa

Poisson Ratio ν

0.470

Pugh Ratio K/G

16.483

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-13.489

Lame λ

125.029

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

1.0538

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.803%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1039

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqgn aaadwkmx aaadxxwr aaaettau aaafckss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007924

Reference Citation

The crystal structure and related material properties of CrCu2Si were obtained from the Materials Project database (MP-ID: mp-1007924, 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_CrCu2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14737643
_cell_length_b   4.14737643
_cell_length_c   4.14737643
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu2Si
_chemical_formula_sum   'Cr1 Cu2 Si1'
_cell_volume   50.44351817
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.75000000  0.75000000  0.75000000  1.0
  Si  Si3  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link