Li3Co13O16

高熵材料 HEA 传统材料 TRA

MP-ID: mp-867584 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Co13O16

MP-ID

mp-867584

Elements

Sites

Density

5.7564

g/cm³

Volume

300.86

Å³

Cell a

5.1552

Cell b

5.9810

Cell c

9.9046

α Angle

98.74

β Angle

94.61

γ Angle

89.85

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
9.06	9.7576	6.9	(0,0,1)
14.99	5.9114	1.8	(0,1,0)
18.18	4.8788	3.6	(0,0,2)
18.70	4.7460	7.5	(0,1,1)
18.86	4.7063	11.2	(1,0,-1)
21.78	4.0798	14.9	(0,1,-2)
22.82	3.8967	6.2	(1,-1,0)
23.04	3.8596	13.3	(1,1,0)
24.12	3.6904	9.6	(1,0,-2)
24.26	3.6683	12.2	(1,-1,1)
25.38	3.5097	11.2	(0,1,2)
26.15	3.4072	4.4	(1,1,1)
26.19	3.4031	7.7	(1,0,2)
27.42	3.2525	1.4	(0,0,3)
29.26	3.0526	2.8	(0,1,-3)
30.23	2.9563	4.5	(0,2,-1)
30.24	2.9557	4.3	(0,2,0)
33.05	2.7102	1.8	(1,1,-3)
33.79	2.6528	2.7	(1,0,3)
36.67	2.4506	2.7	(1,-1,-3)
36.85	2.4394	42.4	(0,0,4)
36.85	2.4393	42.5	(1,2,-2)
36.89	2.4363	42.2	(2,0,1)
36.94	2.4333	42.2	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-1.35083

eV/atom

Energy/atom

-6.90172

eV/atom

Energy above Hull

0.0987

eV/atom

Uncorrected Energy

-5.8928

eV/atom

Volume/atom

9.40

Å³

c/a Ratio

1.9213

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.126310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9344

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7689

J/mol·K

Ω Parameter

0.7930

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.688%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8994

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.722

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8506

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadaecq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867584

Reference Citation

The crystal structure and related material properties of Li3Co13O16 were obtained from the Materials Project database (MP-ID: mp-867584, 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_Li3Co13O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15519900
_cell_length_b   5.98102959
_cell_length_c   9.90461387
_cell_angle_alpha   98.73530551
_cell_angle_beta   94.61456461
_cell_angle_gamma   89.84604631
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co13O16
_chemical_formula_sum   'Li3 Co13 O16'
_cell_volume   300.85795097
_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  0.62683600  0.93835600  0.25277000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.37316400  0.06164400  0.74723000  1.0
  Co  Co3  1  0.50042800  0.25031900  0.49961800  1.0
  Co  Co4  1  0.49957200  0.74968100  0.50038200  1.0
  Co  Co5  1  0.63026300  0.44041700  0.25426100  1.0
  Co  Co6  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co7  1  0.74375100  0.12193700  0.99895200  1.0
  Co  Co8  1  0.74653800  0.62780400  0.00094300  1.0
  Co  Co9  1  0.12077700  0.18591500  0.25322700  1.0
  Co  Co10  1  0.12014100  0.69021700  0.25341000  1.0
  Co  Co11  1  0.25346200  0.37219600  0.99905700  1.0
  Co  Co12  1  0.25624900  0.87806300  0.00104800  1.0
  Co  Co13  1  0.87985900  0.30978300  0.74659000  1.0
  Co  Co14  1  0.87922300  0.81408500  0.74677300  1.0
  Co  Co15  1  0.36973700  0.55958300  0.74573900  1.0
  O  O16  1  0.67902800  0.53265100  0.62690700  1.0
  O  O17  1  0.71136700  0.02930300  0.61616400  1.0
  O  O18  1  0.42981400  0.65272400  0.12605500  1.0
  O  O19  1  0.43295200  0.16114300  0.12643700  1.0
  O  O20  1  0.81729400  0.73581000  0.38368100  1.0
  O  O21  1  0.18270600  0.26419000  0.61631900  1.0
  O  O22  1  0.81719100  0.20599400  0.38388600  1.0
  O  O23  1  0.18280900  0.79400600  0.61611400  1.0
  O  O24  1  0.94388100  0.90511800  0.12376900  1.0
  O  O25  1  0.93415200  0.40752100  0.12989800  1.0
  O  O26  1  0.57018600  0.34727600  0.87394500  1.0
  O  O27  1  0.28863300  0.97069700  0.38383600  1.0
  O  O28  1  0.56704800  0.83885700  0.87356300  1.0
  O  O29  1  0.32097200  0.46734900  0.37309300  1.0
  O  O30  1  0.06584800  0.59247900  0.87010200  1.0
  O  O31  1  0.05611900  0.09488200  0.87623100  1.0

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