Sr(ScPt)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201628 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sr(ScPt)2

MP-ID

mp-3201628

Elements

Sites

Density

8.0477

g/cm³

Volume

117.14

Å³

Cell a

6.6490

Cell b

6.6490

Cell c

6.6490

α Angle

140.66

β Angle

140.66

γ Angle

56.85

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.15	5.8475	1.1	(1,1,-1)
21.26	4.1801	89.2	(1,0,-1)
28.20	3.1648	43.1	(0,0,1)
28.20	3.1648	43.1	(1,-1,0)
30.41	2.9396	100.0	(2,1,-2)
30.58	2.9237	9.3	(2,2,-2)
32.16	2.7833	19.8	(1,1,-2)
32.16	2.7833	19.8	(2,0,-1)
40.30	2.2379	72.6	(1,-1,1)
42.07	2.1476	43.7	(2,2,-3)
42.07	2.1476	14.6	(1,3,-2)
43.66	2.0730	16.0	(3,2,-3)
43.66	2.0730	47.9	(2,3,-3)
46.00	1.9729	9.3	(1,0,-2)
46.00	1.9729	3.1	(1,0,1)
46.00	1.9729	12.3	(2,-1,-1)
51.31	1.7806	17.6	(2,1,-3)
51.31	1.7806	11.7	(2,1,0)
51.31	1.7806	17.6	(3,0,-1)
51.42	1.7771	2.5	(3,1,-3)
51.42	1.7771	7.4	(3,1,-1)
58.31	1.5824	12.2	(0,0,2)
58.31	1.5824	12.2	(2,-2,0)
59.01	1.5652	1.0	(4,3,-4)

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Energy Properties

Formation Energy/atom

-1.06492

eV/atom

Energy/atom

-29.24853

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2485

eV/atom

Volume/atom

23.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sc · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3244

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5389

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.364

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Related Tasks

Related computation task IDs (1)

aaahaedo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201628

Reference Citation

The crystal structure and related material properties of Sr(ScPt)2 were obtained from the Materials Project database (MP-ID: mp-3201628, 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_Sr(ScPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64900178
_cell_length_b   6.64900145
_cell_length_c   6.64900239
_cell_angle_alpha   140.66363872
_cell_angle_beta   140.66364381
_cell_angle_gamma   56.84701933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr(ScPt)2
_chemical_formula_sum   'Sr1 Sc2 Pt2'
_cell_volume   117.13832174
_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  0.00000000  0.00000000  1.0
  Sc  Sc1  1  0.75000000  0.25000000  0.50000000  1.0
  Sc  Sc2  1  0.25000000  0.75000000  0.50000000  1.0
  Pt  Pt3  1  0.38254803  0.38254803  0.00000000  1.0
  Pt  Pt4  1  0.61745197  0.61745197  1.00000000  1.0

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