Lu(P2Rh3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1095635 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Lu(P2Rh3)2

MP-ID

mp-1095635

Elements

Sites

Density

9.6058

g/cm³

Volume

158.40

Å³

Cell a

7.0223

Cell b

7.0223

Cell c

3.7090

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
14.57	6.0815	3.4	(1,0,-1,0)
23.99	3.7090	1.6	(0,0,0,1)
28.18	3.1666	9.5	(1,0,-1,1)
28.18	3.1666	4.7	(1,-1,0,1)
29.37	3.0408	12.8	(2,0,-2,0)
29.37	3.0408	6.4	(2,-2,0,0)
35.20	2.5498	5.9	(1,1,-2,1)
35.20	2.5498	11.8	(2,-1,-1,1)
38.28	2.3515	100.0	(2,0,-2,1)
39.19	2.2986	15.9	(3,-1,-2,0)
39.19	2.2986	7.9	(3,-2,-1,0)
44.70	2.0272	7.5	(3,0,-3,0)
44.70	2.0272	3.8	(3,-3,0,0)
46.48	1.9538	11.7	(3,-1,-2,1)
49.13	1.8545	16.9	(0,0,0,2)
51.37	1.7788	4.0	(3,0,-3,1)
51.37	1.7788	2.0	(3,-3,0,1)
52.10	1.7556	7.3	(2,2,-4,0)
52.10	1.7556	14.7	(4,-2,-2,0)
54.39	1.6867	1.7	(4,-1,-3,0)
58.28	1.5833	5.8	(2,0,-2,2)
60.28	1.5354	2.4	(3,1,-4,1)
60.28	1.5354	4.9	(4,-1,-3,1)
64.57	1.4433	10.8	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.99099

eV/atom

Energy/atom

-20.89150

eV/atom

Energy above Hull

0.0149

eV/atom

Uncorrected Energy

-7.2789

eV/atom

Volume/atom

14.40

Å³

c/a Ratio

0.5282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Rh · 0.545

Element Family

4d-TM

Solute Fraction

0.455

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.8759

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2831

smaller = more stable mixing

VEC

6.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

13.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

Interstitial Alloy

Matrix Element

Rh · 0.545

Related Tasks

Related computation task IDs (5)

aaaddram aaadnbot aaadtadz aaaeubkw aaafiydw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1095635

Reference Citation

The crystal structure and related material properties of Lu(P2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-1095635, 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_Lu(P2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02233928
_cell_length_b   7.02233928
_cell_length_c   3.70898600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(P2Rh3)2
_chemical_formula_sum   'Lu1 P4 Rh6'
_cell_volume   158.39791908
_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  0.33333300  0.66666700  0.00000000  1.0
  P  P1  1  0.66666700  0.33333300  0.00000000  1.0
  P  P2  1  0.71071500  0.85535800  0.50000000  1.0
  P  P3  1  0.14464200  0.28928500  0.50000000  1.0
  P  P4  1  0.14464200  0.85535800  0.50000000  1.0
  Rh  Rh5  1  0.26883600  0.13441800  0.00000000  1.0
  Rh  Rh6  1  0.86558200  0.73116400  0.00000000  1.0
  Rh  Rh7  1  0.86558200  0.13441800  0.00000000  1.0
  Rh  Rh8  1  0.94542000  0.47271000  0.50000000  1.0
  Rh  Rh9  1  0.52729000  0.05458000  0.50000000  1.0
  Rh  Rh10  1  0.52729000  0.47271000  0.50000000  1.0

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