Li3Co3SbO8

高熵材料 HEA

MP-ID: mp-886491 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Co3SbO8

MP-ID

mp-886491

Elements

Sites

Density

4.7557

g/cm³

Volume

156.21

Å³

Cell a

6.0005

Cell b

6.0305

Cell c

6.0443

α Angle

119.59

β Angle

90.66

γ Angle

119.36

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
17.91	4.9529	9.6	(0,0,1)
17.95	4.9424	100.0	(0,1,-1)
18.00	4.9285	1.9	(1,0,0)
18.03	4.9186	6.6	(1,-1,0)
20.62	4.3072	3.4	(0,1,0)
20.74	4.2827	2.4	(1,0,-1)
20.98	4.2339	3.6	(1,-1,1)
29.41	3.0371	1.6	(1,-1,-1)
29.41	3.0369	3.5	(1,1,-1)
29.54	3.0241	1.4	(1,0,1)
29.63	3.0148	2.1	(1,-2,1)
29.78	3.0001	1.2	(2,-1,0)
34.55	2.5959	35.2	(0,1,1)
34.60	2.5923	2.5	(1,1,0)
34.61	2.5914	1.1	(0,2,-1)
34.67	2.5872	3.8	(1,0,-2)
34.82	2.5767	1.4	(2,0,-1)
34.84	2.5754	35.0	(2,-1,-1)
34.95	2.5669	2.1	(1,-1,2)
35.02	2.5626	1.0	(1,-2,2)
35.10	2.5568	27.2	(2,-1,1)
35.16	2.5526	1.4	(2,-2,1)
36.28	2.4764	11.7	(0,0,2)
36.35	2.4712	17.2	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.88122

eV/atom

Energy/atom

-5.60387

eV/atom

Energy above Hull

0.9336

eV/atom

Uncorrected Energy

-4.9099

eV/atom

Volume/atom

10.41

Å³

c/a Ratio

1.0073

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.1918

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.065240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.5059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0109

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.173

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyljv aaabzhuo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886491

Reference Citation

The crystal structure and related material properties of Li3Co3SbO8 were obtained from the Materials Project database (MP-ID: mp-886491, 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_Li3Co3SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00053900
_cell_length_b   6.03052745
_cell_length_c   6.04430343
_cell_angle_alpha   119.59451209
_cell_angle_beta   90.65649397
_cell_angle_gamma   119.35760242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co3SbO8
_chemical_formula_sum   'Li3 Co3 Sb1 O8'
_cell_volume   156.20928759
_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  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co5  1  0.00000000  0.50000000  0.50000000  1.0
  Sb  Sb6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.76594300  0.06064300  0.74901500  1.0
  O  O8  1  0.33235500  0.56666500  0.20102000  1.0
  O  O9  1  0.30743700  0.05029900  0.74011900  1.0
  O  O10  1  0.23405700  0.93935700  0.25098500  1.0
  O  O11  1  0.73777800  0.51454700  0.24396100  1.0
  O  O12  1  0.66764500  0.43333500  0.79898000  1.0
  O  O13  1  0.69256300  0.94970100  0.25988100  1.0
  O  O14  1  0.26222200  0.48545300  0.75603900  1.0

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