Sc4In2Hg3Pt

High-Entropy Materials HEA

MP-ID: mp-3296980 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Sc4In2Hg3Pt

MP-ID

mp-3296980

Elements

Sites

Density

9.3701

g/cm³

Volume

427.56

Å³

Cell a

7.7469

Cell b

7.7470

Cell c

7.1246

α Angle

90.00

β Angle

90.00

γ Angle

90.68

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
16.08	5.5105	12.5	(1,-1,0)
16.28	5.4451	12.6	(1,1,0)
16.91	5.2439	5.0	(0,1,1)
16.91	5.2439	5.0	(1,0,1)
20.37	4.3589	3.2	(1,-1,1)
22.96	3.8732	1.3	(0,2,0)
22.96	3.8732	1.3	(2,0,0)
25.00	3.5623	100.0	(0,0,2)
25.59	3.4810	29.2	(1,-2,0)
25.59	3.4810	29.2	(2,-1,0)
25.84	3.4479	31.3	(1,2,0)
25.84	3.4479	31.3	(2,1,0)
29.87	2.9916	2.1	(1,-1,2)
32.50	2.7553	7.3	(2,-2,0)
32.90	2.7226	5.7	(2,2,0)
34.20	2.6220	9.6	(0,2,2)
34.20	2.6220	9.6	(2,0,2)
34.91	2.5698	3.1	(2,-2,1)
35.29	2.5432	4.0	(2,2,1)
36.08	2.4897	55.2	(1,-2,2)
36.08	2.4897	55.2	(2,-1,2)
36.26	2.4775	56.8	(1,2,2)
36.26	2.4775	56.8	(2,1,2)
36.55	2.4585	31.0	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.65532

eV/atom

Energy/atom

-29.68955

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6896

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

0.9197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.3248

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.430%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3277

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.581

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfpey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296980

Reference Citation

The crystal structure and related material properties of Sc4In2Hg3Pt were obtained from the Materials Project database (MP-ID: mp-3296980, 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_Sc4In2Hg3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74694175
_cell_length_b   7.74697549
_cell_length_c   7.12464362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.68379645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4In2Hg3Pt
_chemical_formula_sum   'Sc8 In4 Hg6 Pt2'
_cell_volume   427.55765667
_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
  Sc  Sc0  1  0.17172172  0.11917473  0.00000000  1.0
  Sc  Sc1  1  0.88083985  0.82828912  0.00000000  1.0
  Sc  Sc2  1  0.65026592  0.34973119  0.50000000  1.0
  Sc  Sc3  1  0.32838936  0.67160234  0.50000000  1.0
  Sc  Sc4  1  0.67937254  0.32062236  0.00000000  1.0
  Sc  Sc5  1  0.29698082  0.70302689  0.00000000  1.0
  Sc  Sc6  1  0.84374671  0.81245138  0.50000000  1.0
  Sc  Sc7  1  0.18752774  0.15626243  0.50000000  1.0
  In  In8  1  0.49577647  0.00108045  0.25918242  1.0
  In  In9  1  0.49577647  0.00108045  0.74081758  1.0
  In  In10  1  0.99891689  0.50422421  0.25918197  1.0
  In  In11  1  0.99891689  0.50422421  0.74081803  1.0
  Hg  Hg12  1  0.36050083  0.37362531  0.21946786  1.0
  Hg  Hg13  1  0.62637264  0.63949330  0.78053093  1.0
  Hg  Hg14  1  0.62637264  0.63949330  0.21946907  1.0
  Hg  Hg15  1  0.86904457  0.13095931  0.72669991  1.0
  Hg  Hg16  1  0.86904457  0.13095931  0.27330009  1.0
  Hg  Hg17  1  0.36050083  0.37362531  0.78053214  1.0
  Pt  Pt18  1  0.12996428  0.87003919  0.27867365  1.0
  Pt  Pt19  1  0.12996428  0.87003919  0.72132635  1.0

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