Lu2PIr6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202951 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Lu2PIr6

MP-ID

mp-3202951

Elements

Sites

Density

17.6233

g/cm³

Volume

144.56

Å³

Cell a

5.8910

Cell b

5.8910

Cell c

5.8910

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 21)

2θ	d (Å)	I	hkl
18.45	4.8100	2.2	(1,0,0)
18.45	4.8100	2.2	(0,0,1)
21.33	4.1656	1.6	(1,1,0)
37.39	2.4050	100.0	(2,0,0)
37.39	2.4050	100.0	(0,0,2)
43.45	2.0828	70.9	(2,0,2)
43.45	2.0828	35.4	(2,2,0)
47.58	1.9113	2.6	(2,-1,0)
47.58	1.9113	5.3	(3,1,1)
57.48	1.6033	4.8	(2,-1,2)
57.48	1.6033	4.8	(3,3,1)
63.13	1.4727	11.3	(2,-2,0)
63.13	1.4727	22.6	(0,2,-2)
63.13	1.4727	33.8	(4,2,2)
75.73	1.2560	23.8	(2,-2,2)
75.73	1.2560	35.7	(4,2,0)
75.73	1.2560	11.9	(2,2,-2)
79.75	1.2025	11.2	(4,0,0)
79.75	1.2025	11.2	(0,0,4)
82.73	1.1666	2.5	(4,0,3)
82.73	1.1666	3.0	(2,0,-3)

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Energy Properties

Formation Energy/atom

-0.81641

eV/atom

Energy/atom

-45.18508

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.1851

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Ir · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.8325

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3861

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.702

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.579

Family

Interstitial Alloy

Matrix Element

Ir · 0.667

Related Tasks

Related computation task IDs (1)

aaahagcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202951

Reference Citation

The crystal structure and related material properties of Lu2PIr6 were obtained from the Materials Project database (MP-ID: mp-3202951, 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_Lu2PIr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89097072
_cell_length_b   5.89097087
_cell_length_c   5.89097066
_cell_angle_alpha   60.00000121
_cell_angle_beta   60.00000031
_cell_angle_gamma   60.00001061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2PIr6
_chemical_formula_sum   'Lu2 P1 Ir6'
_cell_volume   144.55916835
_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
  Lu  Lu0  1  0.75000000  0.75000000  0.75000000  1.0
  Lu  Lu1  1  0.25000000  0.25000000  0.25000000  1.0
  P  P2  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir3  1  0.73280881  0.73280881  0.26719119  1.0
  Ir  Ir4  1  0.26719119  0.73280881  0.26719119  1.0
  Ir  Ir5  1  0.73280881  0.26719119  0.26719119  1.0
  Ir  Ir6  1  0.26719119  0.26719119  0.73280881  1.0
  Ir  Ir7  1  0.73280881  0.26719119  0.73280881  1.0
  Ir  Ir8  1  0.26719119  0.73280881  0.73280881  1.0

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