Y4Cu13Si2(SbO14)2

High-Entropy Materials HEA

MP-ID: mp-1044636 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y4Cu13Si2(SbO14)2

MP-ID

mp-1044636

Elements

Sites

Density

5.2823

g/cm³

Volume

606.53

Å³

Cell a

5.4906

Cell b

9.0558

Cell c

12.5853

α Angle

88.56

β Angle

77.41

γ Angle

83.29

Space Group

C2/m

Point Group

2/m

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
9.83	8.9937	2.0	(0,1,0)
12.20	7.2576	3.8	(0,1,-1)
12.20	7.2552	3.8	(0,1,1)
14.42	6.1414	16.7	(0,0,2)
17.48	5.0725	2.9	(0,1,-2)
17.49	5.0709	2.9	(0,1,2)
18.37	4.8293	3.1	(1,1,0)
18.37	4.8287	3.0	(1,1,1)
19.74	4.4968	7.6	(0,2,0)
21.71	4.0943	1.9	(0,0,3)
23.88	3.7268	2.1	(0,1,-3)
23.88	3.7258	2.2	(0,1,3)
24.38	3.6503	3.3	(1,0,-2)
24.39	3.6498	3.3	(1,0,3)
24.53	3.6288	5.7	(0,2,-2)
24.54	3.6276	5.9	(0,2,2)
25.61	3.4789	4.6	(1,1,-2)
25.61	3.4778	4.6	(1,1,3)
27.07	3.2936	3.7	(1,-1,3)
27.07	3.2934	3.7	(1,-1,-2)
27.38	3.2569	1.5	(1,-2,1)
27.39	3.2568	1.4	(1,-2,0)
29.08	3.0707	1.8	(0,0,4)
29.80	2.9979	100.0	(0,3,0)

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Energy Properties

Formation Energy/atom

-1.81381

eV/atom

Energy/atom

-6.65009

eV/atom

Energy above Hull

0.2070

eV/atom

Uncorrected Energy

-6.2575

eV/atom

Volume/atom

12.38

Å³

c/a Ratio

2.2922

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5933

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.041

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1375

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4568

J/mol·K

Ω Parameter

1.3763

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.017%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8390

smaller = more stable mixing

VEC

5.816

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.426

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7067

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegemr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044636

Reference Citation

The crystal structure and related material properties of Y4Cu13Si2(SbO14)2 were obtained from the Materials Project database (MP-ID: mp-1044636, 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_Y4Cu13Si2(SbO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49058068
_cell_length_b   9.05577903
_cell_length_c   12.58533953
_cell_angle_alpha   88.55852708
_cell_angle_beta   77.41117332
_cell_angle_gamma   83.28537927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Cu13Si2(SbO14)2
_chemical_formula_sum   'Y4 Cu13 Si2 Sb2 O28'
_cell_volume   606.52897057
_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
  Y  Y0  1  0.08569800  0.65284300  0.40758800  1.0
  Y  Y1  1  0.50960500  0.34680400  0.40711100  1.0
  Y  Y2  1  0.91675600  0.34602300  0.59225700  1.0
  Y  Y3  1  0.49291700  0.65287200  0.59278900  1.0
  Cu  Cu4  1  0.91985700  0.63742900  0.74410100  1.0
  Cu  Cu5  1  0.65863000  0.32489100  0.11917900  1.0
  Cu  Cu6  1  0.33385700  0.36227600  0.74417300  1.0
  Cu  Cu7  1  0.07996600  0.36355500  0.25526900  1.0
  Cu  Cu8  1  0.34016900  0.67410400  0.88140800  1.0
  Cu  Cu9  1  0.30914800  0.00059200  0.38007300  1.0
  Cu  Cu10  1  0.22231300  0.67409500  0.11895300  1.0
  Cu  Cu11  1  0.00207200  0.99970400  0.00013900  1.0
  Cu  Cu12  1  0.43054100  0.99932000  0.14217600  1.0
  Cu  Cu13  1  0.77818900  0.32398000  0.88059100  1.0
  Cu  Cu14  1  0.66313400  0.63804800  0.25530400  1.0
  Cu  Cu15  1  0.57423300  0.99799000  0.85559200  1.0
  Cu  Cu16  1  0.68595800  0.00201200  0.61877200  1.0
  Si  Si17  1  0.23783700  0.29032800  0.99959500  1.0
  Si  Si18  1  0.76309300  0.70968300  0.99971400  1.0
  Sb  Sb19  1  0.86488200  0.99997500  0.27118500  1.0
  Sb  Sb20  1  0.13464200  0.99949100  0.72829200  1.0
  O  O21  1  0.70003900  0.41749700  0.24861000  1.0
  O  O22  1  0.10681000  0.38897400  0.42144200  1.0
  O  O23  1  0.94059700  0.34142200  0.00023100  1.0
  O  O24  1  0.28983400  0.10714900  0.99916100  1.0
  O  O25  1  0.89592300  0.61112300  0.57957500  1.0
  O  O26  1  0.29713300  0.58307700  0.75157700  1.0
  O  O27  1  0.97527100  0.10268900  0.61160100  1.0
  O  O28  1  0.02486000  0.89600600  0.38734700  1.0
  O  O29  1  0.71572300  0.89257600  0.99870300  1.0
  O  O30  1  0.13421600  0.89652000  0.14778700  1.0
  O  O31  1  0.30749900  0.35624400  0.10826200  1.0
  O  O32  1  0.04891300  0.58452900  0.24914100  1.0
  O  O33  1  0.40978700  0.89652900  0.61155900  1.0
  O  O34  1  0.71933400  0.10376800  0.14806600  1.0
  O  O35  1  0.58370200  0.64511700  0.10842500  1.0
  O  O36  1  0.05916900  0.65640800  0.00032600  1.0
  O  O37  1  0.28276000  0.89572400  0.85052200  1.0
  O  O38  1  0.86600300  0.10449400  0.85009600  1.0
  O  O39  1  0.58774400  0.10320700  0.38774700  1.0
  O  O40  1  0.11514100  0.14615400  0.27676200  1.0
  O  O41  1  0.87800500  0.85383000  0.72774900  1.0
  O  O42  1  0.41517400  0.35708800  0.89134500  1.0
  O  O43  1  0.39188100  0.14620900  0.72353000  1.0
  O  O44  1  0.52833600  0.38941000  0.57861300  1.0
  O  O45  1  0.69238300  0.64227600  0.89164900  1.0
  O  O46  1  0.60700700  0.85547600  0.27439700  1.0
  O  O47  1  0.94971600  0.41774100  0.75184300  1.0
  O  O48  1  0.47458500  0.61163600  0.42147500  1.0

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