ScTi5(GaPt)6

High-Entropy Materials HEA

MP-ID: mp-3296955 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ScTi5(GaPt)6

MP-ID

mp-3296955

Elements

Sites

Density

10.8038

g/cm³

Volume

287.90

Å³

Cell a

7.0233

Cell b

7.0260

Cell c

6.7182

α Angle

90.00

β Angle

90.00

γ Angle

119.72

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
14.52	6.0993	1.6	(1,0,-1,0)
14.58	6.0750	1.7	(1,-1,0,0)
19.65	4.5168	5.0	(0,1,-1,1)
19.66	4.5159	6.3	(1,0,-1,1)
19.70	4.5060	4.2	(1,-1,0,1)
25.25	3.5271	99.2	(1,1,-2,0)
25.35	3.5130	100.0	(1,-2,1,0)
25.36	3.5116	98.5	(2,-1,-1,0)
26.54	3.3591	28.8	(0,0,0,2)
30.38	2.9427	63.1	(0,1,-1,2)
30.38	2.9424	58.3	(1,0,-1,2)
30.41	2.9397	58.2	(1,-1,0,2)
32.23	2.7778	3.1	(0,2,-2,1)
32.24	2.7769	1.7	(2,0,-2,1)
32.35	2.7678	5.2	(2,-2,0,1)
36.95	2.4325	36.3	(1,1,-2,2)
37.03	2.4278	35.5	(1,-2,1,2)
37.04	2.4274	42.4	(2,-1,-1,2)
39.01	2.3087	6.9	(1,2,-3,0)
39.02	2.3083	6.3	(2,1,-3,0)
39.13	2.3021	7.6	(1,-3,2,0)
39.15	2.3011	4.5	(3,-1,-2,0)
39.21	2.2978	6.7	(2,-3,1,0)
39.22	2.2972	4.7	(3,-2,-1,0)

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Energy Properties

Formation Energy/atom

-0.95184

eV/atom

Energy/atom

-26.15574

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.1557

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

0.9566

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.3686

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3193

smaller = more stable mixing

VEC

5.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296955

Reference Citation

The crystal structure and related material properties of ScTi5(GaPt)6 were obtained from the Materials Project database (MP-ID: mp-3296955, 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_ScTi5(GaPt)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02328147
_cell_length_b   7.02601586
_cell_length_c   6.71823319
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.72246281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi5(GaPt)6
_chemical_formula_sum   'Sc1 Ti5 Ga6 Pt6'
_cell_volume   287.90068208
_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  0.61443914  0.02204079  0.25000000  1.0
  Ti  Ti1  1  0.40760171  0.38465507  0.25000000  1.0
  Ti  Ti2  1  0.59880142  0.98159120  0.75000000  1.0
  Ti  Ti3  1  0.37910474  0.40146625  0.75000000  1.0
  Ti  Ti4  1  0.01984041  0.61897373  0.75000000  1.0
  Ti  Ti5  1  0.97582018  0.59011841  0.25000000  1.0
  Ga  Ga6  1  0.27709589  0.00175984  0.99033479  1.0
  Ga  Ga7  1  0.27709589  0.00175984  0.50966521  1.0
  Ga  Ga8  1  0.99976736  0.27390277  0.49812797  1.0
  Ga  Ga9  1  0.99976736  0.27390277  0.00187203  1.0
  Ga  Ga10  1  0.72476434  0.72592576  0.00264831  1.0
  Ga  Ga11  1  0.72476434  0.72592576  0.49735169  1.0
  Pt  Pt12  1  0.66793121  0.33844596  0.53646714  1.0
  Pt  Pt13  1  0.99558642  0.99924213  0.75000000  1.0
  Pt  Pt14  1  0.66793121  0.33844596  0.96353286  1.0
  Pt  Pt15  1  0.32900948  0.66171025  0.02313415  1.0
  Pt  Pt16  1  0.32900948  0.66171025  0.47686585  1.0
  Pt  Pt17  1  0.01166743  0.99842328  0.25000000  1.0

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