Li10Cr3Co2Ni3O16

高熵材料 HEA

MP-ID: mp-777762 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li10Cr3Co2Ni3O16

MP-ID

mp-777762

Elements

Sites

Density

4.4475

g/cm³

Volume

289.48

Å³

Cell a

5.8738

Cell b

5.8841

Cell c

9.6233

α Angle

89.65

β Angle

89.79

γ Angle

60.50

Space Group

Point Group

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
9.19	9.6232	1.0	(0,0,1)
17.32	5.1213	1.6	(0,1,0)
18.44	4.8116	100.0	(0,0,2)
19.60	4.5303	40.9	(0,1,1)
19.66	4.5161	42.3	(1,0,1)
19.67	4.5135	40.4	(1,0,-1)
19.68	4.5117	43.2	(0,1,-1)
19.72	4.5017	42.5	(1,1,1)
19.81	4.4810	42.3	(1,1,-1)
25.34	3.5154	13.6	(0,1,2)
25.41	3.5051	11.4	(1,0,2)
25.43	3.5026	13.1	(1,0,-2)
25.43	3.5026	11.6	(1,1,2)
25.46	3.4981	12.4	(0,1,-2)
25.57	3.4831	10.3	(1,1,-2)
32.87	2.7246	12.4	(0,1,3)
32.94	2.7189	10.6	(1,1,3)
32.95	2.7180	9.9	(1,0,3)
32.98	2.7163	10.1	(1,0,-3)
33.02	2.7125	8.7	(0,1,-3)
33.12	2.7052	10.1	(1,1,-3)
35.04	2.5607	14.2	(0,2,0)
35.11	2.5562	13.1	(2,0,0)
35.35	2.5392	17.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.84781

eV/atom

Energy/atom

-6.51908

eV/atom

Energy above Hull

0.1066

eV/atom

Uncorrected Energy

-5.6988

eV/atom

Volume/atom

8.51

Å³

c/a Ratio

1.6384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.471

Element Family

Metalloid-Nonmetal

Solute Fraction

0.529

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8891

J/mol·K

Ω Parameter

0.9495

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0876

smaller = more stable mixing

VEC

4.118

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.973

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8138

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecfta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777762

Reference Citation

The crystal structure and related material properties of Li10Cr3Co2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-777762, 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_Li10Cr3Co2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87379700
_cell_length_b   5.88413800
_cell_length_c   9.62333252
_cell_angle_alpha   89.65235617
_cell_angle_beta   89.79372878
_cell_angle_gamma   60.50193749
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10Cr3Co2Ni3O16
_chemical_formula_sum   'Li10 Cr3 Co2 Ni3 O16'
_cell_volume   289.48379528
_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  0.18881700  0.19127600  0.06101500  1.0
  Li  Li1  1  0.59263000  0.20600200  0.05504400  1.0
  Li  Li2  1  0.31723800  0.36403200  0.28369000  1.0
  Li  Li3  1  0.19210300  0.62077200  0.05283800  1.0
  Li  Li4  1  0.97912400  0.01261800  0.98716500  1.0
  Li  Li5  1  0.98440200  0.02226700  0.48091400  1.0
  Li  Li6  1  0.80024300  0.81320700  0.55493100  1.0
  Li  Li7  1  0.78884800  0.40251200  0.55394200  1.0
  Li  Li8  1  0.63897300  0.68424400  0.78298500  1.0
  Li  Li9  1  0.37438100  0.80887800  0.55190100  1.0
  Cr  Cr10  1  0.64046500  0.18422700  0.78537900  1.0
  Cr  Cr11  1  0.15009800  0.18400400  0.78615700  1.0
  Cr  Cr12  1  0.81715200  0.36224600  0.28561700  1.0
  Co  Co13  1  0.31568500  0.35460900  0.53070300  1.0
  Co  Co14  1  0.65301800  0.68306000  0.03190800  1.0
  Ni  Ni15  1  0.14948000  0.67590200  0.78704200  1.0
  Ni  Ni16  1  0.82077100  0.84790300  0.28659400  1.0
  Ni  Ni17  1  0.32923800  0.84709100  0.28751800  1.0
  O  O18  1  0.64478800  0.20023900  0.41018700  1.0
  O  O19  1  0.46781400  0.03947500  0.65953700  1.0
  O  O20  1  0.31917200  0.33802700  0.90361300  1.0
  O  O21  1  0.14849000  0.20038200  0.40909500  1.0
  O  O22  1  0.47383400  0.49607600  0.65900700  1.0
  O  O23  1  0.97540200  0.02344600  0.67509200  1.0
  O  O24  1  0.01345400  0.49331200  0.65757600  1.0
  O  O25  1  0.15776200  0.68085500  0.41625100  1.0
  O  O26  1  0.96428200  0.52338500  0.15435100  1.0
  O  O27  1  0.81292500  0.34812800  0.90495800  1.0
  O  O28  1  0.50933600  0.51987300  0.15693300  1.0
  O  O29  1  0.65805500  0.67802300  0.40341900  1.0
  O  O30  1  0.80416400  0.85344600  0.91018800  1.0
  O  O31  1  0.51070300  0.97533400  0.15685800  1.0
  O  O32  1  0.31657900  0.85232400  0.91399600  1.0
  O  O33  1  0.98830900  0.02627700  0.17982400  1.0

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