Yb4ZnCuSi6

High-Entropy Materials HEA

MP-ID: mp-3251578 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Yb4ZnCuSi6

MP-ID

mp-3251578

Elements

Sites

Density

6.9541

g/cm³

Volume

236.31

Å³

Cell a

8.1366

Cell b

8.0154

Cell c

5.8397

α Angle

69.92

β Angle

67.70

γ Angle

42.38

Space Group

Fmm2

Point Group

mm2

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
20.92	4.2461	14.3	(1,0,1)
24.56	3.6244	2.5	(2,1,0)
25.66	3.4716	37.8	(1,2,1)
25.67	3.4704	18.7	(2,2,0)
33.34	2.6876	100.0	(2,0,0)
33.34	2.6871	50.1	(1,2,-1)
42.58	2.1231	17.8	(2,0,2)
45.24	2.0046	15.0	(0,2,2)
45.25	2.0039	29.8	(3,4,1)
50.34	1.8127	3.2	(1,-2,-1)
50.35	1.8122	1.6	(2,4,0)
50.35	1.8122	4.8	(2,2,-2)
50.38	1.8112	3.2	(1,-2,1)
50.38	1.8112	9.5	(3,0,1)
50.39	1.8110	3.1	(0,2,-2)
50.39	1.8110	3.1	(4,2,2)
52.74	1.7358	2.8	(2,4,2)
52.74	1.7358	2.8	(2,0,-2)
52.76	1.7352	2.8	(4,4,0)
57.35	1.6067	21.1	(1,4,1)
57.36	1.6063	10.4	(3,4,-1)
63.87	1.4575	5.3	(2,-2,0)
63.87	1.4575	5.3	(2,2,4)
63.88	1.4573	10.6	(1,4,-1)

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Energy Properties

Formation Energy/atom

-0.62245

eV/atom

Energy/atom

-18.83225

eV/atom

Energy above Hull

0.0233

eV/atom

Uncorrected Energy

-18.8323

eV/atom

Volume/atom

19.69

Å³

c/a Ratio

0.7177

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

2.2791

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3686

smaller = more stable mixing

VEC

8.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.673

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251578

Reference Citation

The crystal structure and related material properties of Yb4ZnCuSi6 were obtained from the Materials Project database (MP-ID: mp-3251578, 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_Yb4ZnCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13657195
_cell_length_b   8.01543488
_cell_length_c   5.83974203
_cell_angle_alpha   69.91703021
_cell_angle_beta   67.70057482
_cell_angle_gamma   42.38240328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4ZnCuSi6
_chemical_formula_sum   'Yb4 Zn1 Cu1 Si6'
_cell_volume   236.30812050
_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
  Yb  Yb0  1  0.24469694  0.75174654  0.24825446  1.0
  Yb  Yb1  1  0.25183312  0.25183112  0.24816788  1.0
  Yb  Yb2  1  0.75183212  0.75183212  0.74816788  1.0
  Yb  Yb3  1  0.75174454  0.24469894  0.75530206  1.0
  Zn  Zn4  1  0.66633005  0.66633205  0.33366895  1.0
  Cu  Cu5  1  0.33335720  0.33335920  0.66664280  1.0
  Si  Si6  1  0.83603440  0.83603640  0.16396460  1.0
  Si  Si7  1  0.83454763  0.32993356  0.16545237  1.0
  Si  Si8  1  0.65850305  0.17171179  0.34149695  1.0
  Si  Si9  1  0.32993156  0.83454863  0.67006744  1.0
  Si  Si10  1  0.17170979  0.65850405  0.82828921  1.0
  Si  Si11  1  0.16947061  0.16947261  0.83052839  1.0

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