Sc4Ti3AlPt4

High-Entropy Materials HEA

MP-ID: mp-3293083 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc4Ti3AlPt4

MP-ID

mp-3293083

Elements

Sites

Density

8.5310

g/cm³

Volume

220.10

Å³

Cell a

6.5480

Cell b

4.3722

Cell c

7.6969

α Angle

90.00

β Angle

92.78

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
11.51	7.6878	1.1	(0,0,1)
17.37	5.1054	1.1	(1,0,-1)
18.23	4.8662	5.0	(1,0,1)
23.14	3.8439	8.0	(0,0,2)
23.41	3.8006	73.1	(0,1,1)
26.32	3.3866	76.5	(1,0,-2)
26.85	3.3209	84.5	(1,1,-1)
27.27	3.2701	67.9	(2,0,0)
27.42	3.2523	83.9	(1,1,1)
27.48	3.2458	60.8	(1,0,2)
33.47	2.6774	11.8	(1,1,-2)
34.24	2.6187	1.2	(2,1,0)
34.41	2.6062	19.9	(1,1,2)
35.16	2.5527	11.8	(2,0,-2)
35.79	2.5088	66.2	(2,1,-1)
36.68	2.4499	71.0	(2,1,1)
36.94	2.4331	6.6	(2,0,2)
37.05	2.4264	2.6	(1,0,-3)
38.34	2.3476	1.6	(1,0,3)
40.82	2.2109	100.0	(0,1,3)
41.30	2.1861	72.0	(0,2,0)
42.55	2.1246	6.6	(3,0,-1)
42.62	2.1216	13.2	(1,1,-3)
43.70	2.0712	6.7	(3,0,1)

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Energy Properties

Formation Energy/atom

-1.04737

eV/atom

Energy/atom

-25.80489

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8049

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

1.1755

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0131

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.3070

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3958

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjlb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293083

Reference Citation

The crystal structure and related material properties of Sc4Ti3AlPt4 were obtained from the Materials Project database (MP-ID: mp-3293083, 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_Sc4Ti3AlPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54798618
_cell_length_b   4.37223698
_cell_length_c   7.69689533
_cell_angle_alpha   90.00000000
_cell_angle_beta   92.78351778
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ti3AlPt4
_chemical_formula_sum   'Sc4 Ti3 Al1 Pt4'
_cell_volume   220.09710110
_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
  Sc  Sc0  1  0.48644686  0.74999900  0.17469040  1.0
  Sc  Sc1  1  0.97641342  0.74999900  0.30999176  1.0
  Sc  Sc2  1  0.01717117  0.24999900  0.68642264  1.0
  Sc  Sc3  1  0.52766665  0.24999900  0.82348968  1.0
  Ti  Ti4  1  0.14588239  0.24999900  0.06637170  1.0
  Ti  Ti5  1  0.64291478  0.24999900  0.42800973  1.0
  Ti  Ti6  1  0.35409466  0.74999900  0.57682929  1.0
  Al  Al7  1  0.85026149  0.74999900  0.92762488  1.0
  Pt  Pt8  1  0.76502730  0.24999900  0.11418455  1.0
  Pt  Pt9  1  0.26201286  0.24999900  0.39953057  1.0
  Pt  Pt10  1  0.73703256  0.74999900  0.60003005  1.0
  Pt  Pt11  1  0.23507588  0.74999900  0.89281776  1.0

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