LiYb4IrC8

High-Entropy Materials HEA

MP-ID: mp-3252262 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

LiYb4IrC8

MP-ID

mp-3252262

Elements

Sites

Density

8.2182

g/cm³

Volume

199.51

Å³

Cell a

6.7826

Cell b

6.7826

Cell c

6.7826

α Angle

134.92

β Angle

109.05

γ Angle

88.14

Space Group

I222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
14.46	6.1243	1.2	(1,0,0)
14.46	6.1243	1.2	(0,1,-1)
19.35	4.5881	21.7	(0,1,0)
20.47	4.3391	13.2	(1,-1,0)
20.47	4.3391	13.2	(0,0,1)
22.59	3.9363	2.6	(1,-1,1)
27.52	3.2407	72.4	(0,2,-1)
27.52	3.2407	72.4	(2,0,-1)
29.16	3.0621	7.7	(2,0,0)
29.16	3.0621	7.7	(0,2,-2)
29.75	3.0032	80.0	(2,1,-1)
29.91	2.9875	100.0	(1,-2,1)
29.91	2.9875	33.3	(0,1,-2)
32.50	2.7553	4.4	(1,2,-1)
32.50	2.7553	4.4	(2,1,-2)
34.49	2.6002	25.8	(1,-1,-1)
35.42	2.5339	26.4	(2,-1,1)
35.42	2.5339	26.4	(1,-2,2)
36.89	2.4366	13.5	(2,2,-2)
37.58	2.3934	12.3	(1,-2,0)
37.58	2.3934	36.9	(2,-1,-1)
38.42	2.3428	1.2	(2,-2,1)
38.42	2.3428	1.2	(1,-1,2)
39.27	2.2941	8.0	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.25163

eV/atom

Energy/atom

-20.28316

eV/atom

Energy above Hull

0.1682

eV/atom

Uncorrected Energy

-20.2832

eV/atom

Volume/atom

14.25

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

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.9331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6939

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.619

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252262

Reference Citation

The crystal structure and related material properties of LiYb4IrC8 were obtained from the Materials Project database (MP-ID: mp-3252262, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiYb4IrC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78260850
_cell_length_b   6.78260855
_cell_length_c   6.78260676
_cell_angle_alpha   134.91620118
_cell_angle_beta   109.05041315
_cell_angle_gamma   88.13917380
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYb4IrC8
_chemical_formula_sum   'Li1 Yb4 Ir1 C8'
_cell_volume   199.51056402
_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  0.00000000  0.25000000  0.25000000  1.0
  Yb  Yb1  1  0.19880662  0.34486372  0.83904115  1.0
  Yb  Yb2  1  0.80119338  0.64023454  0.14605710  1.0
  Yb  Yb3  1  0.50582156  0.85976546  0.66095885  1.0
  Yb  Yb4  1  0.49417844  0.15513628  0.35394290  1.0
  Ir  Ir5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.78867007  0.13463666  0.66924986  1.0
  C  C7  1  0.21132993  0.88057878  0.34596558  1.0
  C  C8  1  0.46538580  0.61942122  0.83075014  1.0
  C  C9  1  0.53461420  0.36536334  0.15403442  1.0
  C  C10  1  0.89565728  0.02890513  0.75301606  1.0
  C  C11  1  0.10434272  0.85735978  0.13324785  1.0
  C  C12  1  0.27588807  0.64264022  0.74698394  1.0
  C  C13  1  0.72411193  0.47109487  0.36675215  1.0

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