LiYb4CoC8

高熵材料 HEA

MP-ID: mp-3250629 · Space group: I222 (#23)

Materials Project API

Basic Information

Formula

LiYb4CoC8

MP-ID

mp-3250629

Elements

Sites

Density

7.3786

g/cm³

Volume

192.22

Å³

Cell a

6.7236

Cell b

6.7236

Cell c

6.7236

α Angle

134.76

β Angle

111.83

γ Angle

85.64

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
14.79	5.9881	43.7	(1,0,0)
17.99	4.9317	3.1	(1,1,-1)
19.38	4.5806	4.0	(0,1,0)
20.83	4.2644	5.3	(1,-1,0)
23.61	3.7679	23.1	(1,-1,1)
27.65	3.2257	100.0	(0,2,-1)
27.65	3.2257	100.0	(2,0,-1)
29.65	3.0135	31.5	(2,1,-1)
29.65	3.0135	31.5	(1,2,-2)
29.84	2.9941	2.7	(2,0,0)
29.84	2.9941	2.7	(0,2,-2)
30.73	2.9099	75.5	(1,-2,1)
30.73	2.9099	75.5	(1,0,1)
34.69	2.5861	55.4	(1,-1,-1)
36.44	2.4658	37.2	(2,2,-2)
36.93	2.4342	45.3	(2,-1,1)
37.90	2.3742	24.9	(1,-2,0)
37.90	2.3741	8.3	(1,0,-2)
39.34	2.2903	4.1	(0,2,0)
39.34	2.2903	4.1	(2,0,-2)
40.37	2.2342	16.2	(0,3,-2)
40.37	2.2342	5.4	(1,2,-3)
42.34	2.1347	12.1	(2,2,-1)
42.34	2.1347	12.1	(3,1,-2)

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Energy Properties

Formation Energy/atom

-0.27214

eV/atom

Energy/atom

-17.50902

eV/atom

Energy above Hull

0.0923

eV/atom

Uncorrected Energy

-17.5090

eV/atom

Volume/atom

13.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

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

0.8073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.880%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6921

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.857

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250629

Reference Citation

The crystal structure and related material properties of LiYb4CoC8 were obtained from the Materials Project database (MP-ID: mp-3250629, 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_LiYb4CoC8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72355391
_cell_length_b   6.72355414
_cell_length_c   6.72355285
_cell_angle_alpha   134.75828254
_cell_angle_beta   111.83274325
_cell_angle_gamma   85.64041088
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYb4CoC8
_chemical_formula_sum   'Li1 Yb4 Co1 C8'
_cell_volume   192.21869449
_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  0.19645715  0.35114184  0.83659062  1.0
  Yb  Yb2  1  0.80354285  0.64013447  0.15468569  1.0
  Yb  Yb3  1  0.51455022  0.85986553  0.66340938  1.0
  Yb  Yb4  1  0.48544978  0.14885816  0.34531431  1.0
  Co  Co5  1  0.00000000  0.75000000  0.75000000  1.0
  C  C6  1  0.79823144  0.13641963  0.68036657  1.0
  C  C7  1  0.20176856  0.88213313  0.33818619  1.0
  C  C8  1  0.45605206  0.61786687  0.81963343  1.0
  C  C9  1  0.54394794  0.36358037  0.16181381  1.0
  C  C10  1  0.90984951  0.02023312  0.75852906  1.0
  C  C11  1  0.09015049  0.84867955  0.11038362  1.0
  C  C12  1  0.26170506  0.65132045  0.74147094  1.0
  C  C13  1  0.73829494  0.47976688  0.38961638  1.0

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