SrLa3Ti8O20

High-Entropy Materials HEA

MP-ID: mp-3292874 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

SrLa3Ti8O20

MP-ID

mp-3292874

Elements

Sites

Density

4.9650

g/cm³

Volume

403.77

Å³

Cell a

5.8488

Cell b

7.8651

Cell c

8.7773

α Angle

89.87

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
10.08	8.7773	3.5	(0,0,1)
11.25	7.8651	3.4	(0,1,0)
15.14	5.8511	3.4	(0,1,-1)
15.15	5.8488	48.6	(1,0,0)
18.23	4.8672	2.3	(1,0,1)
18.91	4.6933	1.7	(1,1,0)
20.23	4.3887	2.5	(0,0,2)
21.48	4.1365	4.9	(1,1,-1)
22.61	3.9325	7.3	(0,2,0)
23.19	3.8360	9.1	(0,1,2)
23.23	3.8288	4.7	(0,1,-2)
24.79	3.5918	9.3	(0,2,1)
24.83	3.5858	7.6	(0,2,-1)
25.37	3.5103	23.0	(1,0,2)
27.33	3.2635	10.6	(1,2,0)
27.81	3.2077	78.2	(1,1,2)
27.85	3.2034	67.0	(1,1,-2)
29.18	3.0607	100.0	(1,2,1)
29.21	3.0570	93.8	(1,2,-1)
30.49	2.9320	5.8	(0,2,2)
30.56	2.9255	9.9	(0,2,-2)
30.57	2.9244	24.9	(2,0,0)
32.63	2.7442	26.9	(0,1,3)
32.68	2.7402	28.5	(0,1,-3)

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Energy Properties

Formation Energy/atom

-3.48763

eV/atom

Energy/atom

-13.71677

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7168

eV/atom

Volume/atom

12.62

Å³

c/a Ratio

1.5007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9705

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0691

J/mol·K

Ω Parameter

0.0428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.694%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0066

smaller = more stable mixing

VEC

3.844

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-125.098

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7001

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292874

Reference Citation

The crystal structure and related material properties of SrLa3Ti8O20 were obtained from the Materials Project database (MP-ID: mp-3292874, 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_SrLa3Ti8O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84875272
_cell_length_b   7.86510084
_cell_length_c   8.77733079
_cell_angle_alpha   89.87326303
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLa3Ti8O20
_chemical_formula_sum   'Sr1 La3 Ti8 O20'
_cell_volume   403.76526893
_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
  Sr  Sr0  1  0.00000000  0.35323653  0.67105380  1.0
  La  La1  1  0.00000000  0.64292999  0.33051229  1.0
  La  La2  1  0.00000000  0.85430452  0.82782297  1.0
  La  La3  1  0.00000000  0.14632340  0.17166955  1.0
  Ti  Ti4  1  0.50000000  0.11321461  0.85765857  1.0
  Ti  Ti5  1  0.50000000  0.88393537  0.14218408  1.0
  Ti  Ti6  1  0.50000000  0.61623267  0.64047338  1.0
  Ti  Ti7  1  0.50000000  0.38781362  0.36074122  1.0
  Ti  Ti8  1  0.25550125  0.49990711  0.99764404  1.0
  Ti  Ti9  1  0.74467214  0.00057508  0.50020596  1.0
  Ti  Ti10  1  0.74449875  0.49990711  0.99764404  1.0
  Ti  Ti11  1  0.25532786  0.00057508  0.50020596  1.0
  O  O12  1  0.26011167  0.90145643  0.28993145  1.0
  O  O13  1  0.26283726  0.08826052  0.71119817  1.0
  O  O14  1  0.73897505  0.40248397  0.20977242  1.0
  O  O15  1  0.73637507  0.60483635  0.79283560  1.0
  O  O16  1  0.73716274  0.08826052  0.71119817  1.0
  O  O17  1  0.73988833  0.90145643  0.28993145  1.0
  O  O18  1  0.26362493  0.60483635  0.79283560  1.0
  O  O19  1  0.26102495  0.40248397  0.20977242  1.0
  O  O20  1  0.50000000  0.33402881  0.91971596  1.0
  O  O21  1  0.50000000  0.66561324  0.07838265  1.0
  O  O22  1  0.50000000  0.83155141  0.57126006  1.0
  O  O23  1  0.50000000  0.16874441  0.42549745  1.0
  O  O24  1  0.28491691  0.00030825  0.00167673  1.0
  O  O25  1  0.71325619  0.50506793  0.49729532  1.0
  O  O26  1  0.71508309  0.00030825  0.00167673  1.0
  O  O27  1  0.28674381  0.50506793  0.49729532  1.0
  O  O28  1  0.00000000  0.15333904  0.44437475  1.0
  O  O29  1  0.00000000  0.84178678  0.55116006  1.0
  O  O30  1  0.00000000  0.65757071  0.05225980  1.0
  O  O31  1  0.00000000  0.34358462  0.95411405  1.0

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