Hf2Zr(Cu2Si3)2

高熵材料 HEA

MP-ID: mp-3293842 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Hf2Zr(Cu2Si3)2

MP-ID

mp-3293842

Elements

Sites

Density

7.5722

g/cm³

Volume

190.98

Å³

Cell a

3.6952

Cell b

3.6952

Cell c

14.2291

α Angle

97.46

β Angle

97.46

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
6.32	13.9871	1.4	(0,0,1)
12.66	6.9936	20.0	(0,0,2)
19.04	4.6624	7.0	(0,0,3)
24.30	3.6633	5.6	(1,0,-1)
25.47	3.4968	4.8	(0,0,4)
25.94	3.4353	76.1	(1,0,-2)
28.96	3.0834	15.4	(1,0,-3)
31.99	2.7974	2.7	(0,0,5)
33.02	2.7131	4.3	(1,0,-4)
34.32	2.6129	3.9	(1,-1,0)
34.32	2.6129	3.9	(1,1,-1)
34.93	2.5684	4.2	(1,1,-2)
34.93	2.5684	1.4	(1,1,0)
36.72	2.4476	1.6	(1,-1,2)
37.82	2.3786	42.8	(1,0,-5)
38.62	2.3312	21.2	(0,0,6)
39.54	2.2793	33.3	(1,1,-4)
39.54	2.2793	100.0	(1,-1,3)
43.18	2.0949	3.7	(1,0,-6)
43.18	2.0949	3.7	(1,0,5)
43.22	2.0931	1.9	(1,1,-5)
43.22	2.0931	5.7	(1,-1,4)
45.39	1.9982	4.2	(0,0,7)
47.62	1.9095	3.1	(1,1,-6)

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Energy Properties

Formation Energy/atom

-0.49427

eV/atom

Energy/atom

-16.57753

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5775

eV/atom

Volume/atom

14.69

Å³

c/a Ratio

3.8507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.462

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.3926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2487

smaller = more stable mixing

VEC

6.154

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293842

Reference Citation

The crystal structure and related material properties of Hf2Zr(Cu2Si3)2 were obtained from the Materials Project database (MP-ID: mp-3293842, 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_Hf2Zr(Cu2Si3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69515932
_cell_length_b   3.69515960
_cell_length_c   14.22908660
_cell_angle_alpha   97.46066006
_cell_angle_beta   97.46065806
_cell_angle_gamma   90.00000067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Zr(Cu2Si3)2
_chemical_formula_sum   'Hf2 Zr1 Cu4 Si6'
_cell_volume   190.98311116
_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
  Hf  Hf0  1  0.67509026  0.67509026  0.35018153  1.0
  Hf  Hf1  1  0.32490974  0.32490974  0.64981847  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.59108881  0.09108981  0.18217861  1.0
  Cu  Cu4  1  0.09108981  0.59108881  0.18217861  1.0
  Cu  Cu5  1  0.90891019  0.40891019  0.81782139  1.0
  Cu  Cu6  1  0.40891019  0.90891019  0.81782139  1.0
  Si  Si7  1  0.54129071  0.54129071  0.08258342  1.0
  Si  Si8  1  0.14645826  0.14645826  0.29291653  1.0
  Si  Si9  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si10  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si11  1  0.85354174  0.85354174  0.70708347  1.0
  Si  Si12  1  0.45870929  0.45870929  0.91741658  1.0

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