GaPPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025270 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

GaPPt5

MP-ID

mp-1025270

Elements

Sites

Density

16.9115

g/cm³

Volume

105.66

Å³

Cell a

3.9176

Cell b

3.9176

Cell c

6.8846

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/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
22.70	3.9176	5.9	(1,0,0)
25.88	3.4423	13.2	(0,0,2)
26.17	3.4050	2.7	(1,0,1)
32.32	2.7702	23.7	(1,1,0)
34.69	2.5859	3.9	(1,0,2)
34.91	2.5699	31.7	(1,1,1)
39.26	2.2949	18.4	(0,0,3)
41.86	2.1581	100.0	(1,1,2)
46.35	1.9588	45.1	(2,0,0)
51.73	1.7672	4.9	(1,1,3)
52.21	1.7520	1.3	(2,1,0)
53.22	1.7212	6.7	(0,0,4)
53.85	1.7025	7.5	(2,0,2)
59.17	1.5614	1.7	(2,1,2)
62.32	1.4899	19.3	(2,0,3)
67.64	1.3851	14.7	(2,2,0)
68.10	1.3769	1.6	(0,0,5)
73.20	1.2929	10.4	(2,0,4)
73.73	1.2850	3.0	(2,2,2)
76.97	1.2389	4.2	(3,1,0)
77.40	1.2330	16.7	(1,1,5)
78.44	1.2193	6.3	(3,1,1)
81.10	1.1858	9.2	(2,2,3)
82.81	1.1657	28.5	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.44653

eV/atom

Energy/atom

-5.98928

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.1996

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

1.7573

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

214.190

GPa

G_VRH

67.858

GPa

Young's Modulus E

184.129

GPa

Poisson Ratio ν

0.357

Pugh Ratio K/G

3.156

Vickers Hardness Est.

3.144

GPa

Ductility

Brittle

Anisotropy

0.774

Lame λ

168.951

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

1.4633

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1622

smaller = more stable mixing

VEC

8.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.997

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Interstitial Alloy

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7740

Homogeneous Poisson ν

0.3570

Debye Temperature

271.5

Sound Velocity

2,254.2

m/s

Homogeneity

0.3570

Related Tasks

Related computation task IDs (5)

aaadmkxl aaadsxpb aaaelwuk aaaeqwns aaafcate

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025270

Reference Citation

The crystal structure and related material properties of GaPPt5 were obtained from the Materials Project database (MP-ID: mp-1025270, 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_GaPPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91763036
_cell_length_b   3.91763036
_cell_length_c   6.88459791
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPPt5
_chemical_formula_sum   'Ga1 P1 Pt5'
_cell_volume   105.66362208
_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
  Ga  Ga0  1  0.50000000  0.50000000  -0.00000000  1.0
  P  P1  1  0.00000000  0.00000000  0.50000000  1.0
  Pt  Pt2  1  -0.00000000  0.50000000  0.28991813  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.71008187  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.28991813  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.71008187  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.00000000  1.0

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