LiFeRh2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-862290 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiFeRh2

MP-ID

mp-862290

Elements

Sites

Density

8.7549

g/cm³

Volume

50.94

Å³

Cell a

4.1628

Cell b

4.1615

Cell c

4.1612

α Angle

59.97

β Angle

59.98

γ Angle

59.98

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
26.22	3.3988	15.6	(1,1,1)
26.23	3.3981	15.6	(1,0,0)
26.24	3.3966	15.7	(0,1,0)
26.24	3.3965	15.7	(0,0,1)
30.38	2.9425	77.5	(1,1,0)
30.38	2.9424	77.5	(0,1,1)
30.38	2.9421	77.5	(1,0,1)
43.48	2.0814	100.0	(2,1,1)
43.49	2.0808	99.9	(1,2,1)
43.50	2.0806	99.9	(1,1,2)
43.50	2.0805	99.9	(1,0,-1)
43.50	2.0803	99.8	(1,-1,0)
43.52	2.0796	99.7	(0,1,-1)
51.49	1.7749	2.2	(2,2,1)
51.49	1.7747	2.2	(2,1,2)
51.49	1.7747	2.2	(2,1,0)
51.50	1.7746	2.2	(1,2,2)
51.50	1.7745	2.2	(2,0,1)
51.51	1.7743	2.2	(1,-1,-1)
51.51	1.7742	2.2	(0,2,1)
51.51	1.7742	2.2	(0,1,2)
51.52	1.7740	2.2	(1,2,0)
51.52	1.7739	2.2	(1,1,-1)
51.52	1.7738	2.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.12167

eV/atom

Energy/atom

-6.39856

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4591

eV/atom

Volume/atom

12.74

Å³

c/a Ratio

0.9996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.4818

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.087970

μB/Å³

Elastic Properties

K_VRH

145.894

GPa

G_VRH

65.499

GPa

Young's Modulus E

170.919

GPa

Poisson Ratio ν

0.305

Pugh Ratio K/G

2.227

Vickers Hardness Est.

6.049

GPa

Ductility

Brittle

Anisotropy

1.100

Lame λ

102.228

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3735

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5308

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.991

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Rh-rich Multi-Component

Matrix Element

Rh · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.1000

Homogeneous Poisson ν

0.3050

Debye Temperature

389.6

Sound Velocity

3,057.0

m/s

Homogeneity

0.3050

Related Tasks

Related computation task IDs (1)

aaaemaqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-862290

Reference Citation

The crystal structure and related material properties of LiFeRh2 were obtained from the Materials Project database (MP-ID: mp-862290, 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_LiFeRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16279425
_cell_length_b   4.16152291
_cell_length_c   4.16123858
_cell_angle_alpha   59.96674978
_cell_angle_beta   59.98242560
_cell_angle_gamma   59.97616663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeRh2
_chemical_formula_sum   'Li1 Fe1 Rh2'
_cell_volume   50.94477972
_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  0.75000000  0.75000000  0.75000000  1.0
  Fe  Fe1  1  0.25000000  0.24999900  0.25000000  1.0
  Rh  Rh2  1  0.99992620  0.00008516  0.00009340  1.0
  Rh  Rh3  1  0.50007280  0.49991584  0.49990660  1.0

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