LiSc3(TiPt5)4

High-Entropy Materials HEA

MP-ID: mp-3295271 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

LiSc3(TiPt5)4

MP-ID

mp-3295271

Elements

Sites

Density

16.3848

g/cm³

Volume

429.20

Å³

Cell a

5.5876

Cell b

5.5666

Cell c

15.9542

α Angle

89.68

β Angle

90.00

γ Angle

120.13

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
5.54	15.9539	10.5	(0,0,1)
11.09	7.9769	2.0	(0,0,2)
16.67	5.3180	1.2	(0,0,3)
18.36	4.8329	6.9	(1,-1,0)
18.43	4.8146	1.1	(0,1,0)
19.17	4.6295	2.0	(1,-1,-1)
19.21	4.6211	5.4	(1,-1,1)
19.22	4.6176	3.1	(0,1,1)
21.47	4.1394	10.1	(1,-1,-2)
21.50	4.1339	4.2	(0,1,2)
21.53	4.1275	4.6	(1,-1,2)
21.62	4.1102	15.2	(0,1,-2)
22.29	3.9885	1.3	(0,0,4)
24.85	3.5824	8.5	(1,-1,-3)
24.87	3.5807	1.5	(0,1,3)
24.94	3.5708	11.5	(1,-1,3)
25.03	3.5577	15.4	(0,1,-3)
27.96	3.1908	1.6	(0,0,5)
28.98	3.0813	6.8	(0,1,4)
28.98	3.0811	5.6	(1,-1,-4)
29.07	3.0713	3.7	(1,-1,4)
32.04	2.7938	15.1	(2,-1,0)
32.16	2.7832	14.2	(1,-2,0)
33.59	2.6677	7.1	(0,1,5)

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Energy Properties

Formation Energy/atom

-1.01815

eV/atom

Energy/atom

-40.94984

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.9498

eV/atom

Volume/atom

15.33

Å³

c/a Ratio

2.8553

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8766

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2884

J/mol·K

Ω Parameter

0.2658

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4079

smaller = more stable mixing

VEC

8.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.345

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6324

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295271

Reference Citation

The crystal structure and related material properties of LiSc3(TiPt5)4 were obtained from the Materials Project database (MP-ID: mp-3295271, 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_LiSc3(TiPt5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58759705
_cell_length_b   5.56654948
_cell_length_c   15.95418509
_cell_angle_alpha   89.67855567
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.12515616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc3(TiPt5)4
_chemical_formula_sum   'Li1 Sc3 Ti4 Pt20'
_cell_volume   429.19848424
_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
  Li  Li0  1  0.83578091  0.67156082  0.56886494  1.0
  Sc  Sc1  1  0.00706984  0.01413968  0.71914783  1.0
  Sc  Sc2  1  0.66851939  0.33703778  0.85553262  1.0
  Sc  Sc3  1  0.33249970  0.66500039  0.14375819  1.0
  Ti  Ti4  1  0.99831085  0.99662270  0.27938179  1.0
  Ti  Ti5  1  0.65578290  0.31156379  0.42613129  1.0
  Ti  Ti6  1  0.00058173  0.00116346  0.99783989  1.0
  Ti  Ti7  1  0.33319505  0.66639209  0.57181501  1.0
  Pt  Pt8  1  0.34058181  0.17478762  0.56746941  1.0
  Pt  Pt9  1  0.16856719  0.33713538  0.85977866  1.0
  Pt  Pt10  1  0.16021934  0.32043868  0.42985795  1.0
  Pt  Pt11  1  0.15651699  0.81496041  0.43363815  1.0
  Pt  Pt12  1  0.50448323  0.00896546  0.70757354  1.0
  Pt  Pt13  1  0.65844342  0.81496041  0.43363815  1.0
  Pt  Pt14  1  0.17149842  0.83208092  0.85671554  1.0
  Pt  Pt15  1  0.66058050  0.83208092  0.85671554  1.0
  Pt  Pt16  1  0.83240594  0.16632221  0.14512487  1.0
  Pt  Pt17  1  0.83420581  0.17478762  0.56746941  1.0
  Pt  Pt18  1  0.50759610  0.51492824  0.70597444  1.0
  Pt  Pt19  1  0.33391628  0.16632221  0.14512487  1.0
  Pt  Pt20  1  0.83163922  0.66327745  0.14599917  1.0
  Pt  Pt21  1  0.49988935  0.49531146  0.29079908  1.0
  Pt  Pt22  1  0.49871614  0.99743429  0.29013135  1.0
  Pt  Pt23  1  0.50175193  0.00350386  0.00113723  1.0
  Pt  Pt24  1  0.99542011  0.49531146  0.29079908  1.0
  Pt  Pt25  1  0.00733314  0.51492824  0.70597444  1.0
  Pt  Pt26  1  0.50395956  0.50449172  0.00180528  1.0
  Pt  Pt27  1  0.00053216  0.50449172  0.00180528  1.0

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