InAsPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025212 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

InAsPt5

MP-ID

mp-1025212

Elements

Sites

Density

16.7955

g/cm³

Volume

115.20

Å³

Cell a

4.0279

Cell b

4.0279

Cell c

7.1006

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
12.47	7.1006	1.3	(0,0,1)
22.07	4.0279	4.8	(1,0,0)
25.08	3.5503	6.9	(0,0,2)
31.41	2.8481	12.4	(1,1,0)
33.65	2.6634	3.3	(1,0,2)
33.91	2.6434	22.7	(1,1,1)
38.02	2.3669	13.0	(0,0,3)
40.61	2.2216	100.0	(1,1,2)
45.01	2.0139	42.9	(2,0,0)
50.11	1.8203	2.9	(1,1,3)
50.68	1.8013	1.1	(2,1,0)
51.48	1.7752	8.1	(0,0,4)
52.22	1.7517	4.0	(2,0,2)
57.36	1.6064	1.5	(2,1,2)
60.35	1.5338	13.7	(2,0,3)
65.55	1.4241	14.1	(2,2,0)
65.76	1.4201	1.1	(0,0,5)
70.75	1.3317	12.6	(2,0,4)
71.36	1.3217	1.6	(2,2,2)
74.49	1.2737	2.2	(3,1,0)
74.69	1.2709	12.5	(1,1,5)
75.89	1.2537	4.5	(3,1,1)
78.36	1.2202	6.5	(2,2,3)
80.04	1.1989	28.3	(3,1,2)

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Energy Properties

Formation Energy/atom

-0.41113

eV/atom

Energy/atom

-42.51466

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.5147

eV/atom

Volume/atom

16.46

Å³

c/a Ratio

1.7629

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

189.205

GPa

G_VRH

59.621

GPa

Young's Modulus E

161.861

GPa

Poisson Ratio ν

0.357

Pugh Ratio K/G

3.173

Vickers Hardness Est.

2.660

GPa

Ductility

Brittle

Anisotropy

0.313

Lame λ

149.458

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

0.000

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

5.1591

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.978%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1726

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3130

Homogeneous Poisson ν

0.3570

Debye Temperature

253.7

Sound Velocity

2,120.4

m/s

Homogeneity

0.3570

Related Tasks

Related computation task IDs (5)

aaadmjoc aaadreuh aaaekvwn aaaeukxm aaafdgoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025212

Reference Citation

The crystal structure and related material properties of InAsPt5 were obtained from the Materials Project database (MP-ID: mp-1025212, 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_InAsPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02785344
_cell_length_b   4.02785344
_cell_length_c   7.10059235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InAsPt5
_chemical_formula_sum   'In1 As1 Pt5'
_cell_volume   115.19719372
_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
  In  In0  1  0.50000000  0.50000000  -0.00000000  1.0
  As  As1  1  0.00000000  -0.00000000  0.50000000  1.0
  Pt  Pt2  1  0.00000000  0.50000000  0.28575221  1.0
  Pt  Pt3  1  -0.00000000  0.50000000  0.71424779  1.0
  Pt  Pt4  1  0.50000000  -0.00000000  0.28575221  1.0
  Pt  Pt5  1  0.50000000  0.00000000  0.71424779  1.0
  Pt  Pt6  1  0.00000000  -0.00000000  -0.00000000  1.0

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