Yb4Zn3CuSi4

高熵材料 HEA

MP-ID: mp-3293572 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Yb4Zn3CuSi4

MP-ID

mp-3293572

Elements

Sites

Density

7.9873

g/cm³

Volume

221.26

Å³

Cell a

7.1229

Cell b

4.2687

Cell c

7.2773

α Angle

90.00

β Angle

90.54

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
17.34	5.1145	1.2	(1,0,-1)
24.17	3.6820	81.0	(0,1,1)
24.47	3.6385	28.5	(0,0,2)
25.00	3.5613	30.9	(2,0,0)
27.21	3.2772	4.9	(1,1,-1)
27.32	3.2644	6.0	(1,1,1)
27.42	3.2527	2.3	(1,0,-2)
27.64	3.2278	1.3	(1,0,2)
27.78	3.2108	1.0	(2,0,-1)
28.00	3.1868	1.9	(2,0,1)
32.75	2.7346	3.6	(2,1,0)
34.67	2.5872	41.5	(1,1,-2)
34.85	2.5746	40.4	(1,1,2)
34.97	2.5660	100.0	(2,1,-1)
35.09	2.5572	37.4	(2,0,-2)
35.14	2.5537	96.5	(2,1,1)
35.44	2.5330	38.0	(2,0,2)
39.12	2.3028	15.4	(1,0,-3)
39.35	2.2895	14.5	(1,0,3)
39.83	2.2634	14.3	(3,0,-1)
40.06	2.2508	13.6	(3,0,1)
41.45	2.1784	1.9	(2,1,2)
42.35	2.1344	54.1	(0,2,0)
42.88	2.1090	63.5	(0,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.58145

eV/atom

Energy/atom

-18.81405

eV/atom

Energy above Hull

0.0651

eV/atom

Uncorrected Energy

-18.8141

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

1.0217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5064

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

1.7808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.360%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3473

smaller = more stable mixing

VEC

9.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.291

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293572

Reference Citation

The crystal structure and related material properties of Yb4Zn3CuSi4 were obtained from the Materials Project database (MP-ID: mp-3293572, 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_Yb4Zn3CuSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12285087
_cell_length_b   4.26871741
_cell_length_c   7.27728105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.54484595
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Zn3CuSi4
_chemical_formula_sum   'Yb4 Zn3 Cu1 Si4'
_cell_volume   221.25891007
_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  0.00264437  0.75000100  0.20190631  1.0
  Yb  Yb1  1  0.49112189  0.75000100  0.28972534  1.0
  Yb  Yb2  1  0.49814952  0.25000100  0.70761273  1.0
  Yb  Yb3  1  0.00705189  0.25000100  0.80049018  1.0
  Zn  Zn4  1  0.82605927  0.25000100  0.41808713  1.0
  Zn  Zn5  1  0.17870598  0.75000100  0.58412027  1.0
  Zn  Zn6  1  0.67466107  0.75000100  0.91829276  1.0
  Cu  Cu7  1  0.31970300  0.25000100  0.07915484  1.0
  Si  Si8  1  0.70034106  0.25000100  0.09373907  1.0
  Si  Si9  1  0.20709927  0.25000100  0.40002789  1.0
  Si  Si10  1  0.79526690  0.75000100  0.59432322  1.0
  Si  Si11  1  0.29919478  0.75000100  0.91251426  1.0

Get direct link