ScPIr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080665 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ScPIr

MP-ID

mp-1080665

Elements

Sites

Density

9.7843

g/cm³

Volume

136.53

Å³

Cell a

6.3464

Cell b

6.3464

Cell c

3.9141

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
16.13	5.4961	39.2	(1,0,-1,0)
22.72	3.9141	52.9	(0,0,0,1)
27.99	3.1883	23.2	(1,0,-1,1)
28.12	3.1732	48.2	(2,-1,-1,0)
32.58	2.7481	1.9	(2,0,-2,0)
36.45	2.4649	100.0	(2,-1,-1,1)
40.09	2.2491	40.3	(2,0,-2,1)
43.57	2.0773	65.1	(3,-1,-2,0)
46.40	1.9571	23.7	(0,0,0,2)
49.44	1.8437	4.8	(1,0,-1,2)
49.69	1.8349	59.6	(3,-1,-2,1)
49.77	1.8320	9.2	(3,0,-3,0)
55.14	1.6657	5.3	(1,1,-2,2)
55.14	1.6657	10.7	(2,-1,-1,2)
55.37	1.6593	2.9	(3,0,-3,1)
55.37	1.6593	1.5	(3,-3,0,1)
57.84	1.5941	1.3	(2,0,-2,2)
60.76	1.5243	2.8	(4,-1,-3,0)
63.24	1.4704	3.3	(4,-2,-2,1)
65.53	1.4245	25.7	(3,-1,-2,2)
65.53	1.4245	12.9	(3,-2,-1,2)
65.74	1.4204	4.9	(4,-1,-3,1)
65.74	1.4204	2.4	(4,-3,-1,1)
68.26	1.3740	12.1	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-1.18930

eV/atom

Energy/atom

-8.05142

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5386

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

0.6168

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2871

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.609%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3936

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.656

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.333

Related Tasks

Related computation task IDs (5)

aaadmtws aaadsube aaaemkpd aaaeupdr aaafxgsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080665

Reference Citation

The crystal structure and related material properties of ScPIr were obtained from the Materials Project database (MP-ID: mp-1080665, 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…

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Raw CIF Data

# generated using pymatgen
data_ScPIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34634545
_cell_length_b   6.34634545
_cell_length_c   3.91412633
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999505
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPIr
_chemical_formula_sum   'Sc3 P3 Ir3'
_cell_volume   136.52522720
_cell_formula_units_Z   3
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  0.00000000  0.41946679  0.50000000  1.0
  Sc  Sc1  1  0.58053321  0.58053321  0.50000000  1.0
  Sc  Sc2  1  0.41946679  0.00000000  0.50000000  1.0
  P  P3  1  0.66666700  0.33333300  -0.00000000  1.0
  P  P4  1  0.33333300  0.66666700  -0.00000000  1.0
  P  P5  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir6  1  -0.00000000  0.75034332  -0.00000000  1.0
  Ir  Ir7  1  0.24965668  0.24965668  -0.00000000  1.0
  Ir  Ir8  1  0.75034332  -0.00000000  0.00000000  1.0

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