LiYb4ReC8

High-Entropy Materials HEA

MP-ID: mp-3246753 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

LiYb4ReC8

MP-ID

mp-3246753

Elements

Sites

Density

8.1710

g/cm³

Volume

199.44

Å³

Cell a

6.7456

Cell b

6.7456

Cell c

6.7456

α Angle

134.20

β Angle

107.65

γ Angle

89.98

Space Group

I222

Point Group

222

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
14.49	6.1137	4.2	(1,0,0)
19.30	4.5996	19.6	(0,1,0)
20.26	4.3831	11.3	(1,-1,0)
20.26	4.3831	11.3	(0,0,1)
27.64	3.2276	87.3	(1,1,0)
27.64	3.2276	29.1	(1,1,-2)
29.21	3.0569	11.4	(2,0,0)
29.68	3.0104	100.0	(1,0,1)
29.68	3.0104	33.3	(0,1,-2)
30.26	2.9535	38.8	(2,1,-1)
30.26	2.9535	38.8	(1,2,-2)
32.93	2.7202	3.5	(1,2,-1)
32.93	2.7202	3.5	(2,1,-2)
34.16	2.6249	24.7	(1,-1,-1)
35.09	2.5573	21.4	(2,-1,1)
35.09	2.5573	21.4	(1,-2,2)
37.28	2.4120	35.1	(1,-2,0)
37.28	2.4120	11.7	(1,0,-2)
37.71	2.3853	10.1	(2,2,-2)
37.98	2.3689	2.3	(2,-2,1)
39.17	2.2998	7.9	(0,2,0)
39.17	2.2998	7.9	(2,0,-2)
40.15	2.2461	6.8	(2,1,0)
40.15	2.2461	3.4	(0,3,-2)

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Energy Properties

Formation Energy/atom

-0.34004

eV/atom

Energy/atom

-20.37524

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3752

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

0.7561

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.872%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6919

smaller = more stable mixing

VEC

6.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.211

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246753

Reference Citation

The crystal structure and related material properties of LiYb4ReC8 were obtained from the Materials Project database (MP-ID: mp-3246753, 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_LiYb4ReC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74555069
_cell_length_b   6.74555018
_cell_length_c   6.74554852
_cell_angle_alpha   134.19856383
_cell_angle_beta   107.64776354
_cell_angle_gamma   89.98214237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYb4ReC8
_chemical_formula_sum   'Li1 Yb4 Re1 C8'
_cell_volume   199.44159369
_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  0.20509151  0.34397345  0.85011112  1.0
  Yb  Yb2  1  0.79490849  0.64501961  0.13888193  1.0
  Yb  Yb3  1  0.49386133  0.85498039  0.64988888  1.0
  Yb  Yb4  1  0.50613867  0.15602655  0.36111807  1.0
  Re  Re5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.79087105  0.13894317  0.67449689  1.0
  C  C7  1  0.20912895  0.88362484  0.34807212  1.0
  C  C8  1  0.46444628  0.61637516  0.82550311  1.0
  C  C9  1  0.53555372  0.36105683  0.15192788  1.0
  C  C10  1  0.88934265  0.02702972  0.75617975  1.0
  C  C11  1  0.11065735  0.86683610  0.13768607  1.0
  C  C12  1  0.27084997  0.63316390  0.74382025  1.0
  C  C13  1  0.72915003  0.47297028  0.36231393  1.0

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