AlAsPt5

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025306 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

AlAsPt5

MP-ID

mp-1025306

Elements

Sites

Density

16.3214

g/cm³

Volume

109.61

Å³

Cell a

3.9506

Cell b

3.9506

Cell c

7.0230

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
22.51	3.9506	13.1	(1,0,0)
25.36	3.5115	16.1	(0,0,2)
25.88	3.4432	2.3	(1,0,1)
32.04	2.7935	20.5	(1,1,0)
34.16	2.6246	9.2	(1,0,2)
34.56	2.5957	9.5	(1,1,1)
38.45	2.3410	6.0	(0,0,3)
41.30	2.1861	100.0	(1,1,2)
45.94	1.9753	39.2	(2,0,0)
50.89	1.7943	1.6	(1,1,3)
51.74	1.7667	2.9	(2,1,0)
52.09	1.7558	10.7	(0,0,4)
53.20	1.7216	8.9	(2,0,2)
57.44	1.6044	2.1	(1,0,4)
58.48	1.5782	4.0	(2,1,2)
61.42	1.5097	6.2	(2,0,3)
62.48	1.4865	3.5	(1,1,4)
67.00	1.3967	12.9	(2,2,0)
71.95	1.3123	16.5	(2,0,4)
72.88	1.2978	3.5	(2,2,2)
75.81	1.2549	6.6	(1,1,5)
76.21	1.2493	3.6	(3,1,0)
76.49	1.2454	1.8	(2,1,4)
77.63	1.2300	1.9	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.56837

eV/atom

Energy/atom

-40.40812

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.4081

eV/atom

Volume/atom

15.66

Å³

c/a Ratio

1.7777

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

197.309

GPa

G_VRH

65.207

GPa

Young's Modulus E

176.210

GPa

Poisson Ratio ν

0.351

Pugh Ratio K/G

3.026

Vickers Hardness Est.

3.307

GPa

Ductility

Brittle

Anisotropy

0.545

Lame λ

153.838

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

0.6297

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.421%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2312

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.367

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

0.5450

Homogeneous Poisson ν

0.3510

Debye Temperature

273.9

Sound Velocity

2,247.6

m/s

Homogeneity

0.3510

Related Tasks

Related computation task IDs (5)

aaadooel aaadvwri aaaekvap aaaespxr aaafbmgm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025306

Reference Citation

The crystal structure and related material properties of AlAsPt5 were obtained from the Materials Project database (MP-ID: mp-1025306, 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_AlAsPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95054965
_cell_length_b   3.95054965
_cell_length_c   7.02298437
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAsPt5
_chemical_formula_sum   'Al1 As1 Pt5'
_cell_volume   109.60661120
_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
  Al  Al0  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  0.27251211  1.0
  Pt  Pt3  1  0.00000000  0.50000000  0.72748789  1.0
  Pt  Pt4  1  0.50000000  0.00000000  0.27251211  1.0
  Pt  Pt5  1  0.50000000  -0.00000000  0.72748789  1.0
  Pt  Pt6  1  0.00000000  0.00000000  0.00000000  1.0

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