Li4Cr3Co3(SnO8)2

高熵材料 HEA

MP-ID: mp-778219 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Cr3Co3(SnO8)2

MP-ID

mp-778219

Elements

Sites

Density

4.9396

g/cm³

Volume

287.08

Å³

Cell a

5.8533

Cell b

5.8595

Cell c

9.6362

α Angle

89.91

β Angle

89.25

γ Angle

119.69

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
9.18	9.6349	1.3	(0,0,0,1)
17.42	5.0902	7.6	(0,1,-1,0)
17.44	5.0843	9.1	(1,0,-1,0)
17.51	5.0637	9.4	(1,-1,0,0)
18.42	4.8175	69.3	(0,0,0,2)
19.61	4.5266	100.0	(1,0,-1,1)
19.65	4.5180	92.9	(0,1,-1,1)
19.75	4.4948	87.8	(1,-1,0,1)
19.80	4.4837	85.7	(0,1,-1,-1)
19.86	4.4700	78.7	(1,-1,0,-1)
19.87	4.4673	78.1	(1,0,-1,-1)
25.26	3.5252	31.1	(1,0,-1,2)
25.34	3.5152	27.3	(0,1,-1,2)
25.43	3.5020	24.5	(1,-1,0,2)
25.58	3.4829	28.0	(0,1,-1,-2)
25.61	3.4786	28.2	(1,-1,0,-2)
25.68	3.4694	27.6	(1,0,-1,-2)
30.39	2.9417	13.8	(1,1,-2,0)
30.51	2.9297	13.6	(1,-2,1,0)
30.55	2.9263	13.4	(2,-1,-1,0)
32.74	2.7351	35.3	(1,0,-1,3)
32.84	2.7276	37.4	(0,1,-1,3)
32.92	2.7204	38.5	(1,-1,0,3)
33.12	2.7049	36.0	(0,1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.97201

eV/atom

Energy/atom

-7.15707

eV/atom

Energy above Hull

0.0335

eV/atom

Uncorrected Energy

-6.3748

eV/atom

Volume/atom

10.25

Å³

c/a Ratio

1.6463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.0680

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.602%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9782

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.467

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabulnp aaaefzkw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778219

Reference Citation

The crystal structure and related material properties of Li4Cr3Co3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-778219, 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_Li4Cr3Co3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85325646
_cell_length_b   5.85952778
_cell_length_c   9.63616943
_cell_angle_alpha   89.91295546
_cell_angle_beta   89.24799455
_cell_angle_gamma   119.68701223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Co3(SnO8)2
_chemical_formula_sum   'Li4 Cr3 Co3 Sn2 O16'
_cell_volume   287.07832405
_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  0.33964800  0.66726300  0.89100200  1.0
  Li  Li1  1  0.98969500  0.99641900  0.99449500  1.0
  Li  Li2  1  0.99429900  0.99530500  0.49511500  1.0
  Li  Li3  1  0.66751100  0.33438900  0.39333800  1.0
  Cr  Cr4  1  0.16767800  0.82393100  0.21748800  1.0
  Cr  Cr5  1  0.16813400  0.33967800  0.21455300  1.0
  Cr  Cr6  1  0.33876600  0.16817800  0.71524700  1.0
  Co  Co7  1  0.65947500  0.83093600  0.21481300  1.0
  Co  Co8  1  0.83100300  0.66039400  0.71522700  1.0
  Co  Co9  1  0.82902100  0.16863500  0.71503800  1.0
  Sn  Sn10  1  0.33606600  0.66990300  0.49493900  1.0
  Sn  Sn11  1  0.66827500  0.33580200  0.99127600  1.0
  O  O12  1  0.15488600  0.83995700  0.60017600  1.0
  O  O13  1  0.03193000  0.52571200  0.33843300  1.0
  O  O14  1  0.33937800  0.68025000  0.10796200  1.0
  O  O15  1  0.99335900  0.98829000  0.30624500  1.0
  O  O16  1  0.98379800  0.99504500  0.80735400  1.0
  O  O17  1  0.14969600  0.31458100  0.60196000  1.0
  O  O18  1  0.48633700  0.96782700  0.33460500  1.0
  O  O19  1  0.48883200  0.52353700  0.33668700  1.0
  O  O20  1  0.31551300  0.15135900  0.09977000  1.0
  O  O21  1  0.68406200  0.84480300  0.60698400  1.0
  O  O22  1  0.52386600  0.48807500  0.83665400  1.0
  O  O23  1  0.52904300  0.03229400  0.83433900  1.0
  O  O24  1  0.68353300  0.33827600  0.61240600  1.0
  O  O25  1  0.84127500  0.68075400  0.10277300  1.0
  O  O26  1  0.96779100  0.48115100  0.82756700  1.0
  O  O27  1  0.83712800  0.15755300  0.10139300  1.0

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