Lu(PRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201525 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Lu(PRu)2

MP-ID

mp-3201525

Elements

Sites

Density

9.6623

g/cm³

Volume

75.45

Å³

Cell a

5.4663

Cell b

5.4663

Cell c

5.4663

α Angle

136.85

β Angle

136.85

γ Angle

62.67

Space Group

I4/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
19.01	4.6690	1.2	(1,1,-1)
24.10	3.6924	33.2	(1,0,-1)
36.51	2.4612	24.7	(1,2,-2)
36.51	2.4612	8.2	(2,1,-2)
37.03	2.4280	100.0	(2,0,-1)
38.57	2.3345	15.7	(2,2,-2)
45.11	2.0100	18.9	(1,-1,1)
45.11	2.0100	18.9	(1,-1,-1)
50.60	1.8041	2.2	(3,1,-2)
51.79	1.7654	5.8	(1,-2,1)
51.79	1.7654	3.5	(2,-1,-1)
54.15	1.6938	8.2	(2,3,-3)
54.15	1.6938	2.7	(3,2,-3)
59.37	1.5568	16.0	(3,0,-2)
60.81	1.5232	12.4	(1,3,-3)
60.81	1.5232	4.1	(3,1,-3)
65.70	1.4213	6.1	(2,-2,0)
65.70	1.4213	6.1	(0,0,2)
68.77	1.3651	15.6	(4,2,-3)
71.07	1.3264	1.4	(1,-2,2)
73.05	1.2952	9.0	(4,1,-3)
75.02	1.2661	1.6	(4,3,-4)
77.56	1.2308	2.8	(0,3,-3)
77.88	1.2266	2.8	(1,-3,2)

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Energy Properties

Formation Energy/atom

-1.09217

eV/atom

Energy/atom

-22.47879

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4788

eV/atom

Volume/atom

15.09

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

P · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.0306

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.920%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3700

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

13.231

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

P-rich Multi-Component

Matrix Element

P · 0.400

Related Tasks

Related computation task IDs (1)

aaahadzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201525

Reference Citation

The crystal structure and related material properties of Lu(PRu)2 were obtained from the Materials Project database (MP-ID: mp-3201525, 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_Lu(PRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46627271
_cell_length_b   5.46627305
_cell_length_c   5.46627283
_cell_angle_alpha   136.85070211
_cell_angle_beta   136.85069827
_cell_angle_gamma   62.66784678
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(PRu)2
_chemical_formula_sum   'Lu1 P2 Ru2'
_cell_volume   75.45480777
_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  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.62310182  0.62310182  0.00000000  1.0
  P  P2  1  0.37689818  0.37689818  1.00000000  1.0
  Ru  Ru3  1  0.25000000  0.75000000  0.50000000  1.0
  Ru  Ru4  1  0.75000000  0.25000000  0.50000000  1.0

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