Basic Information
Formula
LaNi2Rh3
MP-ID
mp-1018742
Elements
3
Sites
6
Density
9.7631
g/cm³
Volume
96.10
ų
Cell a
5.2665
Å
Cell b
5.2665
Å
Cell c
4.0005
Å
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
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.46 | 4.5611 | 3.3 | (1,0,-1,0) |
| 19.46 | 4.5609 | 1.7 | (1,-1,0,0) |
| 22.22 | 4.0005 | 2.4 | (0,0,0,1) |
| 29.70 | 3.0076 | 54.5 | (1,0,-1,1) |
| 29.71 | 3.0075 | 27.3 | (1,-1,0,1) |
| 34.04 | 2.6334 | 7.9 | (1,1,-2,0) |
| 34.05 | 2.6333 | 15.9 | (2,-1,-1,0) |
| 39.51 | 2.2806 | 60.6 | (2,0,-2,0) |
| 39.52 | 2.2804 | 30.3 | (2,-2,0,0) |
| 41.03 | 2.1996 | 50.0 | (1,1,-2,1) |
| 41.03 | 2.1995 | 100.0 | (2,-1,-1,1) |
| 45.34 | 2.0003 | 45.8 | (0,0,0,2) |
| 45.80 | 1.9813 | 31.2 | (2,0,-2,1) |
| 45.80 | 1.9812 | 15.6 | (2,-2,0,1) |
| 57.89 | 1.5929 | 3.2 | (1,1,-2,2) |
| 57.89 | 1.5928 | 6.5 | (2,-1,-1,2) |
| 58.28 | 1.5832 | 8.2 | (2,1,-3,1) |
| 58.28 | 1.5832 | 4.1 | (1,-3,2,1) |
| 58.28 | 1.5832 | 4.1 | (3,-1,-2,1) |
| 58.28 | 1.5831 | 8.2 | (3,-2,-1,1) |
| 60.94 | 1.5204 | 1.4 | (0,3,-3,0) |
| 60.94 | 1.5204 | 1.4 | (3,0,-3,0) |
| 60.94 | 1.5203 | 1.4 | (3,-3,0,0) |
| 61.68 | 1.5038 | 32.4 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.36175
eV/atom
Energy/atom
-6.79328
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3868
eV/atom
Volume/atom
16.02
ų
c/a Ratio
0.7596
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
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
0.5989
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.491%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4187
smaller = more stable mixing
VEC
8.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.584
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018742
Reference Citation
The crystal structure and related material properties of LaNi2Rh3 were obtained from the Materials Project database (MP-ID: mp-1018742, 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_LaNi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26654393
_cell_length_b 5.26654437
_cell_length_c 4.00053426
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99634453
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaNi2Rh3
_chemical_formula_sum 'La1 Ni2 Rh3'
_cell_volume 96.09838309
_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 0.00005786 0.00005786 0.00000000 1.0
Ni Ni1 1 0.66643378 0.33315839 0.00000000 1.0
Ni Ni2 1 0.33315839 0.66643378 0.00000000 1.0
Rh Rh3 1 0.50028759 0.50028759 0.50000000 1.0
Rh Rh4 1 0.50012192 0.00004046 0.50000000 1.0
Rh Rh5 1 0.00004046 0.50012192 0.50000000 1.0
