MgSc4InPt4

High-Entropy Materials HEA

MP-ID: mp-3294226 · Space group: P4_2/m (#84)

Materials Project API

Basic Information

Formula

MgSc4InPt4

MP-ID

mp-3294226

Elements

Sites

Density

9.6030

g/cm³

Volume

380.17

Å³

Cell a

7.4767

Cell b

7.4767

Cell c

6.8008

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/m

Point Group

4/m

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
11.84	7.4767	2.8	(1,0,0)
16.77	5.2868	18.3	(1,1,0)
26.21	3.4004	32.0	(0,0,2)
26.66	3.3437	49.0	(2,1,0)
31.28	2.8599	2.4	(1,1,2)
33.91	2.6434	1.9	(2,2,0)
35.69	2.5155	1.3	(2,0,2)
37.73	2.3841	100.0	(2,1,2)
38.06	2.3643	42.3	(3,1,0)
43.65	2.0737	8.9	(3,2,0)
46.80	1.9412	23.8	(3,1,2)
48.72	1.8692	10.1	(4,0,0)
51.63	1.7704	12.2	(3,2,2)
51.88	1.7623	5.4	(3,3,0)
53.93	1.7002	9.5	(0,0,4)
54.92	1.6718	5.3	(4,2,0)
56.15	1.6380	6.5	(4,0,2)
56.89	1.6186	1.4	(1,1,4)
57.61	1.6001	3.9	(4,1,2)
59.04	1.5646	1.3	(3,3,2)
61.15	1.5155	9.7	(2,1,4)
61.84	1.5003	3.4	(4,2,2)
62.07	1.4953	2.2	(4,3,0)
63.44	1.4663	1.6	(5,1,0)

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Energy Properties

Formation Energy/atom

-1.13131

eV/atom

Energy/atom

-28.96058

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9606

eV/atom

Volume/atom

19.01

Å³

c/a Ratio

0.9096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

0.2652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4387

smaller = more stable mixing

VEC

5.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.756

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294226

Reference Citation

The crystal structure and related material properties of MgSc4InPt4 were obtained from the Materials Project database (MP-ID: mp-3294226, 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_MgSc4InPt4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.47668320
_cell_length_b   7.47668320
_cell_length_c   6.80082702
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc4InPt4
_chemical_formula_sum   'Mg2 Sc8 In2 Pt8'
_cell_volume   380.17161473
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.50000000  0.00000000  0.25000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.75000000  1.0
  Sc  Sc2  1  0.14181147  0.17012530  0.00000000  1.0
  Sc  Sc3  1  0.85818853  0.82987470  0.00000000  1.0
  Sc  Sc4  1  0.67012530  0.35818853  0.50000000  1.0
  Sc  Sc5  1  0.32987470  0.64181147  0.50000000  1.0
  Sc  Sc6  1  0.67969802  0.34820807  0.00000000  1.0
  Sc  Sc7  1  0.32030198  0.65179193  0.00000000  1.0
  Sc  Sc8  1  0.84820807  0.82030198  0.50000000  1.0
  Sc  Sc9  1  0.15179193  0.17969802  0.50000000  1.0
  In  In10  1  0.00000000  0.50000000  0.25000000  1.0
  In  In11  1  0.00000000  0.50000000  0.75000000  1.0
  Pt  Pt12  1  0.37533401  0.35068756  0.23945433  1.0
  Pt  Pt13  1  0.62466599  0.64931244  0.76054567  1.0
  Pt  Pt14  1  0.62466599  0.64931244  0.23945433  1.0
  Pt  Pt15  1  0.85068756  0.12466599  0.73945433  1.0
  Pt  Pt16  1  0.85068756  0.12466599  0.26054567  1.0
  Pt  Pt17  1  0.37533401  0.35068756  0.76054567  1.0
  Pt  Pt18  1  0.14931244  0.87533401  0.26054567  1.0
  Pt  Pt19  1  0.14931244  0.87533401  0.73945433  1.0

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