Ti13Al4Si2(SbO14)2

High-Entropy Materials HEA

MP-ID: mp-1044158 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti13Al4Si2(SbO14)2

MP-ID

mp-1044158

Elements

Sites

Density

4.3644

g/cm³

Volume

562.30

Å³

Cell a

12.2864

Cell b

12.2864

Cell c

8.6460

α Angle

87.49

β Angle

87.49

γ Angle

153.95

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
7.39	11.9702	1.1	(1,-1,0)
10.43	8.4819	18.5	(0,0,1)
12.79	6.9206	2.3	(1,-1,1)
14.80	5.9851	28.2	(2,-2,0)
16.73	5.2984	10.2	(1,0,0)
17.98	4.9323	3.4	(1,0,1)
18.14	4.8902	2.7	(2,-2,1)
19.77	4.4911	8.4	(2,-1,0)
20.84	4.2616	4.8	(2,-1,1)
20.95	4.2409	54.6	(0,0,2)
21.39	4.1545	4.9	(1,0,-1)
23.86	3.7295	3.6	(2,-1,-1)
24.28	3.6664	2.9	(1,0,2)
24.66	3.6105	3.4	(3,-3,1)
24.79	3.5922	3.2	(3,-2,0)
25.66	3.4715	3.7	(3,-2,1)
25.75	3.4603	18.1	(2,-2,2)
26.49	3.3644	11.3	(2,-1,2)
29.36	3.0421	2.0	(1,0,-2)
29.86	2.9926	7.5	(4,-4,0)
30.89	2.8944	97.7	(4,-3,0)
31.24	2.8628	2.1	(2,-1,-2)
31.61	2.8301	6.8	(4,-3,1)
31.65	2.8273	91.6	(0,0,3)

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Energy Properties

Formation Energy/atom

-2.79547

eV/atom

Energy/atom

-8.41333

eV/atom

Energy above Hull

0.3615

eV/atom

Uncorrected Energy

-8.0208

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

0.7037

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9978

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024890

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

0.0539

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.444%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8995

smaller = more stable mixing

VEC

3.959

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-127.805

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7067

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedegt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044158

Reference Citation

The crystal structure and related material properties of Ti13Al4Si2(SbO14)2 were obtained from the Materials Project database (MP-ID: mp-1044158, 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_Ti13Al4Si2(SbO14)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28635707
_cell_length_b   12.28635707
_cell_length_c   8.64598204
_cell_angle_alpha   87.49498448
_cell_angle_beta   87.49498448
_cell_angle_gamma   153.94936097
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti13Al4Si2(SbO14)2
_chemical_formula_sum   'Ti13 Al4 Si2 Sb2 O28'
_cell_volume   562.29603122
_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
  Ti  Ti0  1  0.91062800  0.63924400  0.62274200  1.0
  Ti  Ti1  1  0.66163900  0.81874400  0.37518800  1.0
  Ti  Ti2  1  0.36075600  0.08937200  0.37725800  1.0
  Ti  Ti3  1  0.08937200  0.36075600  0.37725800  1.0
  Ti  Ti4  1  0.33836100  0.18125600  0.62481200  1.0
  Ti  Ti5  1  0.28672900  0.71327100  0.00000000  1.0
  Ti  Ti6  1  0.18125600  0.33836100  0.62481200  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti8  1  0.42813500  0.57186500  0.00000000  1.0
  Ti  Ti9  1  0.81874400  0.66163900  0.37518800  1.0
  Ti  Ti10  1  0.63924400  0.91062800  0.62274200  1.0
  Ti  Ti11  1  0.57186500  0.42813500  0.00000000  1.0
  Ti  Ti12  1  0.71327100  0.28672900  0.00000000  1.0
  Al  Al13  1  0.07556100  0.51583300  0.65775000  1.0
  Al  Al14  1  0.48416700  0.92443900  0.34225000  1.0
  Al  Al15  1  0.92443900  0.48416700  0.34225000  1.0
  Al  Al16  1  0.51583300  0.07556100  0.65775000  1.0
  Si  Si17  1  0.22156400  0.22156400  0.31997000  1.0
  Si  Si18  1  0.77843600  0.77843600  0.68003000  1.0
  Sb  Sb19  1  0.86217800  0.13782200  0.00000000  1.0
  Sb  Sb20  1  0.13782200  0.86217800  0.00000000  1.0
  O  O21  1  0.71059100  0.02722300  0.37203900  1.0
  O  O22  1  0.15361200  0.59278200  0.38558700  1.0
  O  O23  1  0.92067100  0.92067100  0.36064600  1.0
  O  O24  1  0.30539100  0.30539100  0.12516000  1.0
  O  O25  1  0.84638800  0.40721800  0.61441300  1.0
  O  O26  1  0.28940900  0.97277700  0.62796100  1.0
  O  O27  1  0.98539300  0.53627300  0.12739000  1.0
  O  O28  1  0.01460700  0.46372700  0.87261000  1.0
  O  O29  1  0.69460900  0.69460900  0.87484000  1.0
  O  O30  1  0.13574000  0.27729300  0.87660600  1.0
  O  O31  1  0.30603300  0.41508100  0.38152200  1.0
  O  O32  1  0.97277700  0.28940900  0.62796100  1.0
  O  O33  1  0.46372700  0.01460700  0.87261000  1.0
  O  O34  1  0.72270700  0.86426000  0.12339400  1.0
  O  O35  1  0.58491900  0.69396700  0.61847800  1.0
  O  O36  1  0.07932900  0.07932900  0.63935400  1.0
  O  O37  1  0.27729300  0.13574000  0.87660600  1.0
  O  O38  1  0.86426000  0.72270700  0.12339400  1.0
  O  O39  1  0.53627300  0.98539300  0.12739000  1.0
  O  O40  1  0.19307800  0.47126300  0.12940600  1.0
  O  O41  1  0.80692200  0.52873700  0.87059400  1.0
  O  O42  1  0.41508100  0.30603300  0.38152200  1.0
  O  O43  1  0.47126300  0.19307800  0.12940600  1.0
  O  O44  1  0.59278200  0.15361200  0.38558700  1.0
  O  O45  1  0.69396700  0.58491900  0.61847800  1.0
  O  O46  1  0.52873700  0.80692200  0.87059400  1.0
  O  O47  1  0.02722300  0.71059100  0.37203900  1.0
  O  O48  1  0.40721800  0.84638800  0.61441300  1.0

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