La(PRu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9886 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

La(PRu)2

MP-ID

mp-9886

Elements

Sites

Density

7.5420

g/cm³

Volume

88.73

Å³

Cell a

4.0254

Cell b

4.0254

Cell c

6.1713

α Angle

109.03

β Angle

109.03

γ Angle

90.00

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
16.19	5.4756	17.6	(0,0,1)
23.55	3.7783	8.4	(1,0,-1)
23.55	3.7783	25.3	(1,0,0)
32.71	2.7378	32.5	(0,0,2)
33.13	2.7041	28.1	(1,0,-2)
33.13	2.7041	28.1	(1,0,1)
35.55	2.5256	33.3	(1,1,-2)
35.55	2.5256	100.0	(1,1,0)
45.04	2.0127	51.2	(2,0,-1)
46.00	1.9732	2.2	(1,1,-3)
46.00	1.9732	6.5	(1,1,1)
47.24	1.9239	5.9	(1,0,-3)
47.24	1.9239	5.9	(1,0,2)
48.17	1.8891	2.7	(2,0,-2)
51.44	1.7764	1.1	(2,1,-2)
51.44	1.7764	3.3	(2,1,-1)
51.44	1.7764	4.4	(2,-1,-1)
56.77	1.6217	6.7	(2,0,-3)
56.77	1.6217	13.5	(0,2,-3)
56.77	1.6217	6.7	(0,2,1)
57.04	1.6146	5.7	(2,1,-3)
57.04	1.6146	8.5	(2,1,0)
57.04	1.6146	8.5	(2,-1,1)
60.23	1.5365	9.7	(1,1,-4)

Get direct link

Energy Properties

Formation Energy/atom

-1.04677

eV/atom

Energy/atom

-7.90992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8670

eV/atom

Volume/atom

17.75

Å³

c/a Ratio

1.5331

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

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

0.5606

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4380

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.034

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

P-rich Multi-Component

Matrix Element

P · 0.400

Related Tasks

Related computation task IDs (5)

aaadmuww aaadsqce aaaemmvw aaaeuoid aaafiijb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9886

Reference Citation

The crystal structure and related material properties of La(PRu)2 were obtained from the Materials Project database (MP-ID: mp-9886, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La(PRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02543005
_cell_length_b   4.02542954
_cell_length_c   6.17126523
_cell_angle_alpha   109.03485180
_cell_angle_beta   109.03485223
_cell_angle_gamma   89.99998306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(PRu)2
_chemical_formula_sum   'La1 P2 Ru2'
_cell_volume   88.72748287
_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
  La  La0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.64509025  0.64509025  0.29017951  1.0
  P  P2  1  0.35490975  0.35490975  0.70982049  1.0
  Ru  Ru3  1  0.25000000  0.75000000  0.50000000  1.0
  Ru  Ru4  1  0.75000000  0.25000000  0.50000000  1.0

Get direct link