Zr3(Cu2Si)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7930 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Zr3(Cu2Si)2

MP-ID

mp-7930

Elements

Sites

Density

6.9946

g/cm³

Volume

138.65

Å³

Cell a

6.3360

Cell b

6.3360

Cell c

3.9880

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
16.15	5.4871	7.3	(1,0,-1,0)
22.29	3.9880	3.9	(0,0,0,1)
27.65	3.2260	3.0	(1,0,-1,1)
28.17	3.1680	5.2	(2,-1,-1,0)
32.64	2.7436	13.6	(2,0,-2,0)
36.21	2.4806	100.0	(2,-1,-1,1)
39.88	2.2603	56.9	(2,-2,0,1)
39.88	2.2603	28.5	(2,0,-2,1)
43.64	2.0739	21.4	(2,-3,1,0)
43.64	2.0739	21.4	(3,-1,-2,0)
45.49	1.9940	31.3	(0,0,0,2)
49.54	1.8400	5.2	(2,-3,1,1)
49.54	1.8400	10.4	(3,-1,-2,1)
49.86	1.8291	11.3	(3,-3,0,0)
49.86	1.8291	5.6	(3,0,-3,0)
54.37	1.6876	1.7	(2,-1,-1,2)
57.10	1.6130	5.3	(2,0,-2,2)
58.25	1.5840	1.4	(4,-2,-2,0)
60.87	1.5219	4.5	(3,-4,1,0)
60.87	1.5219	4.5	(4,-1,-3,0)
63.16	1.4721	2.0	(2,2,-4,1)
63.16	1.4721	1.0	(4,-2,-2,1)
64.87	1.4374	8.2	(2,-3,1,2)
64.87	1.4374	16.4	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.51276

eV/atom

Energy/atom

-6.38949

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9172

eV/atom

Volume/atom

15.41

Å³

c/a Ratio

0.6294

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

K_VRH

132.377

GPa

G_VRH

76.896

GPa

Young's Modulus E

193.266

GPa

Poisson Ratio ν

0.257

Pugh Ratio K/G

1.722

Vickers Hardness Est.

10.436

GPa

Ductility

Ductile

Anisotropy

0.528

Lame λ

81.113

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.3685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2687

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.395

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.444

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5280

Homogeneous Poisson ν

0.2570

Debye Temperature

440.7

Sound Velocity

3,683.9

m/s

Homogeneity

0.2570

Related Tasks

Related computation task IDs (5)

aaadmndv aaadsqiz aaaemlyj aaaeuabx aaafxdhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7930

Reference Citation

The crystal structure and related material properties of Zr3(Cu2Si)2 were obtained from the Materials Project database (MP-ID: mp-7930, 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_Zr3(Cu2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33600025
_cell_length_b   6.33600102
_cell_length_c   3.98802710
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000126
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3(Cu2Si)2
_chemical_formula_sum   'Zr3 Cu4 Si2'
_cell_volume   138.64976923
_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
  Zr  Zr0  1  1.00000000  0.58949517  0.50000000  1.0
  Zr  Zr1  1  0.41050483  0.41050483  0.50000000  1.0
  Zr  Zr2  1  0.58949517  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.24615499  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.75384501  0.75384501  0.00000000  1.0
  Cu  Cu6  1  1.00000000  0.24615499  -0.00000000  1.0
  Si  Si7  1  0.66666700  0.33333300  -0.00000000  1.0
  Si  Si8  1  0.33333300  0.66666700  -0.00000000  1.0

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