LiPt5Rh2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202416 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

LiPt5Rh2

MP-ID

mp-3202416

Elements

Sites

Density

17.1292

g/cm³

Volume

115.18

Å³

Cell a

5.4610

Cell b

5.4610

Cell c

5.4610

α Angle

119.93

β Angle

90.03

γ Angle

120.04

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
19.92	4.4567	15.1	(1,0,0)
23.03	3.8624	10.8	(0,1,0)
23.04	3.8606	19.4	(1,-1,1)
32.76	2.7334	8.2	(1,-1,-1)
32.80	2.7305	2.2	(1,0,1)
32.80	2.7305	6.7	(1,-2,1)
32.82	2.7288	8.1	(1,1,-1)
38.64	2.3301	1.4	(0,1,1)
38.64	2.3301	4.3	(1,0,-2)
38.68	2.3279	2.9	(2,-1,1)
40.43	2.2309	50.2	(0,0,2)
40.43	2.2309	50.2	(2,-2,0)
40.48	2.2284	100.0	(2,0,0)
47.06	1.9312	32.6	(0,2,0)
47.06	1.9312	32.6	(2,0,-2)
47.08	1.9303	32.6	(2,-2,2)
51.57	1.7723	1.9	(1,0,2)
51.62	1.7707	1.3	(2,1,-1)
53.02	1.7271	2.2	(1,1,1)
53.02	1.7271	6.6	(3,-1,-1)
53.04	1.7267	1.8	(3,-2,1)
58.51	1.5776	1.3	(2,-3,0)
58.54	1.5768	1.7	(1,-1,3)
58.54	1.5768	1.7	(3,-3,1)

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Energy Properties

Formation Energy/atom

-0.27502

eV/atom

Energy/atom

-38.78724

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7872

eV/atom

Volume/atom

14.40

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

Pt · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.2662

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4299

smaller = more stable mixing

VEC

8.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.625

Related Tasks

Related computation task IDs (1)

aaahafhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202416

Reference Citation

The crystal structure and related material properties of LiPt5Rh2 were obtained from the Materials Project database (MP-ID: mp-3202416, 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_LiPt5Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46097351
_cell_length_b   5.46097360
_cell_length_c   5.46097351
_cell_angle_alpha   119.92950404
_cell_angle_beta   90.02576281
_cell_angle_gamma   120.04076816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPt5Rh2
_chemical_formula_sum   'Li1 Pt5 Rh2'
_cell_volume   115.18402853
_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
  Li  Li0  1  0.49999900  0.00000000  0.49999900  1.0
  Pt  Pt1  1  0.49999900  0.00000000  0.00000000  1.0
  Pt  Pt2  1  0.00000000  0.49999900  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.00000000  0.49999900  1.0
  Pt  Pt4  1  0.00000000  0.49999900  0.49999900  1.0
  Pt  Pt5  1  0.49999900  0.49999900  0.49999900  1.0
  Rh  Rh6  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh7  1  0.49999900  0.49999900  0.00000000  1.0

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