HfSc2(GaPt)3

High-Entropy Materials HEA

MP-ID: mp-3296692 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfSc2(GaPt)3

MP-ID

mp-3296692

Elements

Sites

Density

11.3621

g/cm³

Volume

310.66

Å³

Cell a

7.2048

Cell b

7.2045

Cell c

6.9210

α Angle

90.00

β Angle

90.00

γ Angle

120.15

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
12.79	6.9210	40.1	(0,0,0,1)
14.18	6.2440	9.6	(1,-1,0,0)
14.22	6.2303	6.1	(1,0,-1,0)
14.22	6.2300	5.8	(0,1,-1,0)
19.14	4.6361	19.9	(1,-1,0,1)
19.17	4.6305	2.6	(1,0,-1,1)
19.17	4.6304	3.1	(0,1,-1,1)
24.71	3.6024	66.0	(2,-1,-1,0)
24.72	3.6022	65.6	(1,-2,1,0)
24.77	3.5943	43.9	(1,1,-2,0)
25.74	3.4605	8.1	(0,0,0,2)
27.92	3.1955	6.8	(2,-1,-1,1)
27.92	3.1953	6.7	(1,-2,1,1)
27.97	3.1898	9.7	(1,1,-2,1)
28.66	3.1152	2.5	(2,0,-2,0)
28.66	3.1150	2.6	(0,2,-2,0)
29.51	3.0268	22.7	(1,-1,0,2)
29.53	3.0252	54.5	(1,0,-1,2)
29.53	3.0252	54.4	(0,1,-1,2)
31.49	2.8407	3.5	(2,0,-2,1)
31.49	2.8406	4.0	(0,2,-2,1)
35.99	2.4956	55.0	(2,-1,-1,2)
35.99	2.4955	54.7	(1,-2,1,2)
36.03	2.4929	65.2	(1,1,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.12788

eV/atom

Energy/atom

-29.65453

eV/atom

Energy above Hull

0.0032

eV/atom

Uncorrected Energy

-29.6545

eV/atom

Volume/atom

17.26

Å³

c/a Ratio

0.9606

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.904%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3841

smaller = more stable mixing

VEC

5.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296692

Reference Citation

The crystal structure and related material properties of HfSc2(GaPt)3 were obtained from the Materials Project database (MP-ID: mp-3296692, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_HfSc2(GaPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20481337
_cell_length_b   7.20446352
_cell_length_c   6.92100002
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.14661133
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2(GaPt)3
_chemical_formula_sum   'Hf2 Sc4 Ga6 Pt6'
_cell_volume   310.65643922
_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
  Hf  Hf0  1  0.99891126  0.60452578  0.25000000  1.0
  Hf  Hf1  1  0.60591177  0.00159490  0.25000000  1.0
  Sc  Sc2  1  0.39387036  0.39276578  0.25000000  1.0
  Sc  Sc3  1  0.60202877  0.99996551  0.75000000  1.0
  Sc  Sc4  1  0.39739499  0.39861728  0.75000000  1.0
  Sc  Sc5  1  0.00249273  0.60326420  0.75000000  1.0
  Ga  Ga6  1  0.26930230  0.00205932  0.00073699  1.0
  Ga  Ga7  1  0.26930230  0.00205932  0.49926301  1.0
  Ga  Ga8  1  0.00221196  0.26928947  0.49934168  1.0
  Ga  Ga9  1  0.00221196  0.26928947  0.00065832  1.0
  Ga  Ga10  1  0.72822200  0.72833483  0.99620337  1.0
  Ga  Ga11  1  0.72822200  0.72833483  0.50379663  1.0
  Pt  Pt12  1  0.67005463  0.33300311  0.49454572  1.0
  Pt  Pt13  1  0.00095015  0.00080882  0.75000000  1.0
  Pt  Pt14  1  0.67005463  0.33300311  0.00545428  1.0
  Pt  Pt15  1  0.33290536  0.67000399  0.00883305  1.0
  Pt  Pt16  1  0.33290536  0.67000399  0.49116695  1.0
  Pt  Pt17  1  0.99304749  0.99307728  0.25000000  1.0

Get direct link