Hf3(CuSi)4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-10245 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Hf3(CuSi)4

MP-ID

mp-10245

Elements

Sites

Density

9.4178

g/cm³

Volume

159.04

Å³

Cell a

3.8900

Cell b

6.3222

Cell c

7.4570

α Angle

115.10

β Angle

105.12

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
13.69	6.4667	1.9	(0,0,1)
15.60	5.6806	1.6	(0,1,-1)
15.60	5.6792	1.6	(0,1,0)
23.89	3.7252	54.4	(1,0,-1)
25.00	3.5623	29.5	(0,1,-2)
25.00	3.5613	29.0	(0,1,1)
26.91	3.3131	25.7	(1,1,-1)
27.59	3.2334	12.8	(0,0,2)
28.23	3.1611	33.4	(0,2,-1)
30.31	2.9488	19.1	(1,1,-2)
30.31	2.9485	18.9	(1,-1,-1)
30.96	2.8881	6.5	(1,0,-2)
31.50	2.8403	8.9	(0,2,-2)
31.51	2.8396	8.9	(0,2,0)
37.31	2.4104	49.7	(1,2,-2)
37.31	2.4104	49.7	(1,-2,1)
37.31	2.4102	100.0	(1,2,-1)
37.57	2.3943	38.4	(0,1,-3)
37.57	2.3938	38.7	(0,1,2)
38.92	2.3142	51.3	(1,1,-3)
38.92	2.3142	51.3	(1,-1,2)
38.92	2.3138	51.5	(1,-1,-2)
38.92	2.3138	51.5	(1,1,1)
39.88	2.2607	1.0	(0,2,-3)

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Energy Properties

Formation Energy/atom

-0.48304

eV/atom

Energy/atom

-6.66210

eV/atom

Energy above Hull

0.0007

eV/atom

Uncorrected Energy

-19.9869

eV/atom

Volume/atom

14.46

Å³

c/a Ratio

1.9169

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

155.079

GPa

G_VRH

84.106

GPa

Young's Modulus E

213.687

GPa

Poisson Ratio ν

0.270

Pugh Ratio K/G

1.844

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.346

Lame λ

99.008

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.364

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

0.3611

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.773%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2672

smaller = more stable mixing

VEC

6.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.948

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnbfy aaadslxv aaaelmyf aaaetxrw aaafsetx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10245

Reference Citation

The crystal structure and related material properties of Hf3(CuSi)4 were obtained from the Materials Project database (MP-ID: mp-10245, 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_Hf3(CuSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89003585
_cell_length_b   6.32216862
_cell_length_c   7.45696328
_cell_angle_alpha   115.09811591
_cell_angle_beta   105.11946872
_cell_angle_gamma   89.99999603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3(CuSi)4
_chemical_formula_sum   'Hf3 Cu4 Si4'
_cell_volume   159.03914496
_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  0.87568015  0.87589048  0.75136231  1.0
  Hf  Hf1  1  0.12431985  0.12410952  0.24863769  1.0
  Hf  Hf2  1  -0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.32995277  0.52349821  0.65990653  1.0
  Cu  Cu4  1  0.66968669  0.86276859  0.33937237  1.0
  Cu  Cu5  1  0.33031331  0.13723141  0.66062763  1.0
  Cu  Cu6  1  0.67004723  0.47650179  0.34009347  1.0
  Si  Si7  1  0.49993302  0.80810858  -0.00013196  1.0
  Si  Si8  1  0.50006698  0.19189142  0.00013196  1.0
  Si  Si9  1  0.78451048  0.28431418  0.56902197  1.0
  Si  Si10  1  0.21548952  0.71568582  0.43097803  1.0

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