LaNi3Rh2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018743 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LaNi3Rh2

MP-ID

mp-1018743

Elements

Sites

Density

9.2129

g/cm³

Volume

93.87

Å³

Cell a

5.0773

Cell b

5.0773

Cell c

4.2046

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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 23)

2θ	d (Å)	I	hkl
20.20	4.3971	2.5	(1,0,-1,0)
21.13	4.2046	13.2	(0,0,0,1)
29.39	3.0389	13.9	(1,0,-1,1)
35.36	2.5387	36.9	(2,-1,-1,0)
41.05	2.1986	15.5	(2,0,-2,0)
41.55	2.1733	100.0	(2,-1,-1,1)
43.03	2.1023	26.0	(0,0,0,2)
46.62	1.9483	3.7	(2,-2,0,1)
46.62	1.9483	7.3	(2,0,-2,1)
56.86	1.6192	18.7	(2,-1,-1,2)
59.84	1.5456	2.4	(3,-1,-2,1)
59.84	1.5456	1.2	(2,1,-3,1)
60.98	1.5194	9.1	(2,0,-2,2)
63.47	1.4657	6.7	(3,0,-3,0)
67.70	1.3840	22.7	(3,0,-3,1)
70.53	1.3353	1.1	(1,0,-1,3)
74.80	1.2693	14.3	(4,-2,-2,0)
77.85	1.2270	15.1	(2,-1,-1,3)
78.75	1.2152	1.6	(4,-2,-2,1)
79.76	1.2023	7.0	(3,0,-3,2)
81.43	1.1818	1.8	(2,0,-2,3)
82.32	1.1713	1.4	(4,-1,-3,1)
89.06	1.0993	1.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

-0.27918

eV/atom

Energy/atom

-6.44668

eV/atom

Energy above Hull

0.0649

eV/atom

Uncorrected Energy

-6.4467

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

0.8281

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.4452

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015400

μB/Å³

Elastic Properties

K_VRH

109.911

GPa

G_VRH

51.436

GPa

Young's Modulus E

133.485

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.137

Vickers Hardness Est.

5.247

GPa

Ductility

Brittle

Anisotropy

1.707

Lame λ

75.620

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.5816

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.228%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3935

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.146

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.7070

Homogeneous Poisson ν

0.2980

Debye Temperature

314.0

Sound Velocity

2,638.4

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (5)

aaadomoz aaadwauo aaadyfsl aaaepnul aaafbjae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018743

Reference Citation

The crystal structure and related material properties of LaNi3Rh2 were obtained from the Materials Project database (MP-ID: mp-1018743, 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_LaNi3Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07733020
_cell_length_b   5.07733020
_cell_length_c   4.20455600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000267
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNi3Rh2
_chemical_formula_sum   'La1 Ni3 Rh2'
_cell_volume   93.86886758
_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
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.50000000  0.50000000  1.0
  Rh  Rh4  1  0.66666700  0.33333300  0.00000000  1.0
  Rh  Rh5  1  0.33333300  0.66666700  0.00000000  1.0

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