Cu13Si2(SbO14)2

High-Entropy Materials HEA

MP-ID: mp-1044487 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Cu13Si2(SbO14)2

MP-ID

mp-1044487

Elements

Sites

Density

5.1887

g/cm³

Volume

503.66

Å³

Cell a

5.4104

Cell b

8.0624

Cell c

11.9615

α Angle

88.15

β Angle

77.12

γ Angle

81.98

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
7.58	11.6605	4.4	(0,0,1)
11.08	7.9834	38.6	(0,1,0)
13.43	6.5910	10.9	(0,1,1)
13.45	6.5839	11.1	(0,1,-1)
15.20	5.8303	49.2	(0,0,2)
16.97	5.2253	5.6	(1,0,0)
16.99	5.2175	5.5	(1,0,1)
18.84	4.7110	1.5	(0,1,2)
18.86	4.7058	1.5	(0,1,-2)
18.99	4.6727	2.6	(1,1,0)
19.01	4.6683	2.4	(1,1,1)
20.10	4.4184	7.6	(1,0,-1)
20.16	4.4042	7.4	(1,0,2)
21.85	4.0682	1.5	(1,1,-1)
21.89	4.0595	1.4	(1,1,2)
22.27	3.9917	94.8	(0,2,0)
22.88	3.8868	11.3	(0,0,3)
23.55	3.7779	7.0	(0,2,1)
23.57	3.7752	6.4	(0,2,-1)
24.11	3.6910	10.7	(1,-1,-1)
24.18	3.6808	10.7	(1,-1,2)
25.27	3.5239	1.4	(1,0,-2)
25.36	3.5118	1.0	(1,0,3)
26.71	3.3379	7.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.89883

eV/atom

Energy/atom

-5.58641

eV/atom

Energy above Hull

0.4343

eV/atom

Uncorrected Energy

-5.4862

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

2.2108

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.7859

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.622

Element Family

Metalloid-Nonmetal

Solute Fraction

0.378

Interstitial Fraction

0.044

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9307

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7378

J/mol·K

Ω Parameter

2.4090

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.067%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7387

smaller = more stable mixing

VEC

6.067

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.739

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecybj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044487

Reference Citation

The crystal structure and related material properties of Cu13Si2(SbO14)2 were obtained from the Materials Project database (MP-ID: mp-1044487, 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_Cu13Si2(SbO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41038621
_cell_length_b   8.06235436
_cell_length_c   11.96150959
_cell_angle_alpha   88.15341289
_cell_angle_beta   77.11972279
_cell_angle_gamma   81.97678935
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu13Si2(SbO14)2
_chemical_formula_sum   'Cu13 Si2 Sb2 O28'
_cell_volume   503.65866777
_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
  Cu  Cu0  1  0.95264100  0.62115200  0.67887700  1.0
  Cu  Cu1  1  0.66727700  0.36147300  0.14800600  1.0
  Cu  Cu2  1  0.37249000  0.37488300  0.67987000  1.0
  Cu  Cu3  1  0.04723600  0.37706800  0.32151500  1.0
  Cu  Cu4  1  0.33604200  0.63688000  0.85236100  1.0
  Cu  Cu5  1  0.28190800  0.99959800  0.43694700  1.0
  Cu  Cu6  1  0.18698900  0.63790600  0.14854300  1.0
  Cu  Cu7  1  0.00023100  0.99986700  0.99987000  1.0
  Cu  Cu8  1  0.42110600  0.99938500  0.15779500  1.0
  Cu  Cu9  1  0.81508400  0.36021800  0.85160700  1.0
  Cu  Cu10  1  0.62796700  0.62311300  0.32057700  1.0
  Cu  Cu11  1  0.57965600  0.00001800  0.84246900  1.0
  Cu  Cu12  1  0.71986000  0.99855500  0.56353800  1.0
  Si  Si13  1  0.22088900  0.31997000  0.00109000  1.0
  Si  Si14  1  0.77947600  0.67955200  0.99933500  1.0
  Sb  Sb15  1  0.84918300  0.99970300  0.30187400  1.0
  Sb  Sb16  1  0.15265000  0.99778700  0.69870500  1.0
  O  O17  1  0.71204100  0.39285400  0.29717800  1.0
  O  O18  1  0.26845700  0.42243600  0.41699000  1.0
  O  O19  1  0.91089100  0.34142200  0.00011300  1.0
  O  O20  1  0.29613900  0.11235800  0.00329000  1.0
  O  O21  1  0.73244100  0.57578600  0.58293200  1.0
  O  O22  1  0.28691200  0.60505300  0.70350200  1.0
  O  O23  1  0.02011400  0.11852600  0.56816700  1.0
  O  O24  1  0.98110100  0.87906200  0.43248800  1.0
  O  O25  1  0.70353600  0.88713900  0.99821500  1.0
  O  O26  1  0.12249700  0.87763200  0.16920300  1.0
  O  O27  1  0.27321700  0.39364600  0.11993400  1.0
  O  O28  1  0.98688500  0.60700700  0.29623300  1.0
  O  O29  1  0.41534200  0.87917400  0.56778300  1.0
  O  O30  1  0.70953700  0.12080600  0.16854600  1.0
  O  O31  1  0.60621400  0.60741700  0.11811000  1.0
  O  O32  1  0.08829800  0.65688800  0.99991100  1.0
  O  O33  1  0.29361600  0.87847100  0.83169700  1.0
  O  O34  1  0.87937600  0.11898000  0.83111300  1.0
  O  O35  1  0.58746200  0.11918400  0.43278000  1.0
  O  O36  1  0.13532100  0.13964100  0.30725700  1.0
  O  O37  1  0.86710600  0.85792800  0.69281200  1.0
  O  O38  1  0.39362300  0.39066200  0.88221500  1.0
  O  O39  1  0.44565800  0.13708700  0.69485900  1.0
  O  O40  1  0.68653900  0.42056700  0.58329700  1.0
  O  O41  1  0.72613100  0.60603200  0.88047700  1.0
  O  O42  1  0.55566000  0.86120600  0.30575600  1.0
  O  O43  1  0.01368600  0.39125500  0.70345500  1.0
  O  O44  1  0.31254100  0.57857400  0.41621400  1.0

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