LiCe(NiRh)2

High-Entropy Materials HEA

MP-ID: mp-3248461 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

LiCe(NiRh)2

MP-ID

mp-3248461

Elements

Sites

Density

8.6444

g/cm³

Volume

90.33

Å³

Cell a

4.8317

Cell b

5.0323

Cell c

5.0323

α Angle

63.41

β Angle

61.31

γ Angle

61.31

Space Group

Imm2

Point Group

mm2

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
20.98	4.2352	16.5	(0,1,0)
20.98	4.2352	16.5	(0,0,1)
22.29	3.9889	31.3	(1,1,1)
22.29	3.9889	31.3	(1,0,0)
24.96	3.5674	21.5	(1,1,0)
24.96	3.5674	21.5	(1,0,1)
25.20	3.5346	30.1	(0,1,1)
33.89	2.6448	2.1	(0,1,-1)
35.76	2.5108	9.4	(1,2,1)
35.76	2.5108	28.2	(1,0,-1)
37.22	2.4158	20.4	(2,1,1)
40.94	2.2043	33.3	(1,2,0)
40.94	2.2043	100.0	(1,1,-1)
41.97	2.1525	18.3	(0,2,1)
41.97	2.1525	18.3	(0,1,2)
42.69	2.1179	28.5	(1,2,2)
42.69	2.1179	28.5	(1,-1,-1)
42.70	2.1176	36.0	(0,2,0)
42.70	2.1176	36.0	(0,0,2)
43.11	2.0984	33.1	(2,2,1)
43.11	2.0984	33.1	(2,1,2)
45.48	1.9945	31.0	(2,2,2)
45.48	1.9945	31.0	(2,0,0)
51.21	1.7837	6.0	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.42813

eV/atom

Energy/atom

-18.00533

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0053

eV/atom

Volume/atom

15.06

Å³

c/a Ratio

1.0415

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.4535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5168

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.403

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvkv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248461

Reference Citation

The crystal structure and related material properties of LiCe(NiRh)2 were obtained from the Materials Project database (MP-ID: mp-3248461, 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_LiCe(NiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83164823
_cell_length_b   5.03230947
_cell_length_c   5.03230805
_cell_angle_alpha   63.41199719
_cell_angle_beta   61.31049160
_cell_angle_gamma   61.31048771
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCe(NiRh)2
_chemical_formula_sum   'Li1 Ce1 Ni2 Rh2'
_cell_volume   90.33365086
_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  0.00809267  0.99190733  0.99190733  1.0
  Ce  Ce1  1  0.24715618  0.25284382  0.25284382  1.0
  Ni  Ni2  1  0.12195211  0.62776895  0.62776895  1.0
  Ni  Ni3  1  0.62250799  0.62776895  0.62776895  1.0
  Rh  Rh4  1  0.62514453  0.62672921  0.12298074  1.0
  Rh  Rh5  1  0.62514453  0.12298074  0.62672921  1.0

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