Al4Cu13Si2(SbO14)2

High-Entropy Materials HEA

MP-ID: mp-1044336 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Al4Cu13Si2(SbO14)2

MP-ID

mp-1044336

Elements

Sites

Density

5.2518

g/cm³

Volume

531.73

Å³

Cell a

5.4401

Cell b

8.4989

Cell c

11.9650

α Angle

87.68

β Angle

77.02

γ Angle

80.54

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	11.6590	5.4	(0,0,1)
10.55	8.3834	20.5	(0,1,0)
12.98	6.8184	1.4	(0,1,1)
13.03	6.7946	1.4	(0,1,-1)
15.20	5.8295	29.7	(0,0,2)
16.94	5.2332	2.4	(1,0,0)
16.97	5.2257	2.5	(1,0,1)
18.50	4.7959	1.8	(1,1,0)
18.51	4.7943	1.7	(1,1,1)
20.08	4.4228	1.4	(1,0,-1)
20.14	4.4092	1.4	(1,0,2)
21.20	4.1917	31.6	(0,2,0)
23.97	3.7128	4.5	(1,-1,-1)
24.06	3.6991	4.0	(1,-1,2)
25.22	3.5309	1.2	(0,1,3)
25.30	3.5210	1.1	(0,1,-3)
26.14	3.4092	2.9	(0,2,2)
26.23	3.3973	3.2	(0,2,-2)
26.37	3.3795	1.0	(1,1,-2)
26.40	3.3767	1.2	(1,1,3)
27.27	3.2700	8.1	(1,2,2)
27.29	3.2677	8.8	(1,2,-1)
31.57	2.8344	38.7	(1,0,-3)
31.66	2.8260	38.6	(1,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.77434

eV/atom

Energy/atom

-6.38502

eV/atom

Energy above Hull

0.1005

eV/atom

Uncorrected Energy

-5.9925

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

2.1994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0007

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.016930

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

2.8950

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7869

smaller = more stable mixing

VEC

5.816

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7067

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecnnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044336

Reference Citation

The crystal structure and related material properties of Al4Cu13Si2(SbO14)2 were obtained from the Materials Project database (MP-ID: mp-1044336, 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_Al4Cu13Si2(SbO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44010425
_cell_length_b   8.49890050
_cell_length_c   11.96500120
_cell_angle_alpha   87.68188542
_cell_angle_beta   77.01576317
_cell_angle_gamma   80.54458095
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4Cu13Si2(SbO14)2
_chemical_formula_sum   'Al4 Cu13 Si2 Sb2 O28'
_cell_volume   531.72904046
_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
  Al  Al0  1  0.07520500  0.66627500  0.42869600  1.0
  Al  Al1  1  0.49619000  0.33084400  0.42906300  1.0
  Al  Al2  1  0.92486600  0.33295600  0.57162300  1.0
  Al  Al3  1  0.50391400  0.66731900  0.57154600  1.0
  Cu  Cu4  1  0.91646300  0.63835900  0.71308900  1.0
  Cu  Cu5  1  0.68046900  0.35722600  0.14188800  1.0
  Cu  Cu6  1  0.37163300  0.36054300  0.71271200  1.0
  Cu  Cu7  1  0.08798400  0.36066900  0.28700500  1.0
  Cu  Cu8  1  0.33422000  0.64208400  0.85835200  1.0
  Cu  Cu9  1  0.29197900  0.99893700  0.41795800  1.0
  Cu  Cu10  1  0.19272200  0.64215400  0.14148300  1.0
  Cu  Cu11  1  0.00162300  0.99832900  0.99963300  1.0
  Cu  Cu12  1  0.43141100  0.99733400  0.14481100  1.0
  Cu  Cu13  1  0.80703900  0.35546100  0.85804100  1.0
  Cu  Cu14  1  0.63023400  0.63984400  0.28910300  1.0
  Cu  Cu15  1  0.57400200  0.99873300  0.85449800  1.0
  Cu  Cu16  1  0.70935600  0.99986500  0.58212600  1.0
  Si  Si17  1  0.22379800  0.31420200  0.00058400  1.0
  Si  Si18  1  0.78025800  0.68202300  0.00014000  1.0
  Sb  Sb19  1  0.86139900  0.00043900  0.28040300  1.0
  Sb  Sb20  1  0.14090500  0.99944900  0.71975900  1.0
  O  O21  1  0.66117000  0.40640300  0.29930100  1.0
  O  O22  1  0.16061700  0.36520900  0.44879400  1.0
  O  O23  1  0.91753300  0.34509300  0.99907700  1.0
  O  O24  1  0.30328600  0.11507100  0.00057700  1.0
  O  O25  1  0.83959700  0.63420400  0.55163700  1.0
  O  O26  1  0.33479200  0.59367900  0.70097500  1.0
  O  O27  1  0.99640200  0.11637100  0.58947800  1.0
  O  O28  1  0.00430500  0.88288000  0.41071200  1.0
  O  O29  1  0.69962200  0.88109000  0.00127600  1.0
  O  O30  1  0.12547600  0.87900500  0.15176700  1.0
  O  O31  1  0.27068200  0.38876100  0.11815800  1.0
  O  O32  1  0.03438600  0.59403100  0.29892000  1.0
  O  O33  1  0.41421500  0.88375200  0.58896000  1.0
  O  O34  1  0.71587000  0.12567300  0.15420000  1.0
  O  O35  1  0.61619300  0.60567200  0.11801400  1.0
  O  O36  1  0.08608900  0.65045000  0.99963600  1.0
  O  O37  1  0.28076900  0.87781900  0.84765700  1.0
  O  O38  1  0.87421200  0.11907400  0.84873100  1.0
  O  O39  1  0.58700000  0.11470000  0.41188900  1.0
  O  O40  1  0.13917100  0.13069100  0.28084200  1.0
  O  O41  1  0.86208600  0.86883400  0.71940200  1.0
  O  O42  1  0.39056500  0.38757600  0.88276600  1.0
  O  O43  1  0.41876800  0.13038000  0.71969800  1.0
  O  O44  1  0.60898900  0.36471400  0.55165400  1.0
  O  O45  1  0.72769200  0.60996900  0.88269600  1.0
  O  O46  1  0.58304600  0.86986200  0.27885400  1.0
  O  O47  1  0.96545600  0.40503600  0.70138000  1.0
  O  O48  1  0.39111400  0.63610400  0.44838700  1.0

Get direct link