Li4Cr3Co3(WO8)2

高熵材料 HEA

MP-ID: mp-849422 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Co3(WO8)2

MP-ID

mp-849422

Elements

Sites

Density

5.5203

g/cm³

Volume

296.06

Å³

Cell a

5.9414

Cell b

5.9414

Cell c

9.6737

α Angle

89.58

β Angle

89.58

γ Angle

60.11

Space Group

Point Group

Crystal System

Monoclinic

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
17.21	5.1512	18.2	(1,0,-1,0)
17.24	5.1423	11.5	(1,1,-2,0)
18.34	4.8367	5.6	(0,0,0,2)
19.48	4.5567	42.8	(1,1,-2,1)
19.49	4.5548	94.7	(1,0,-1,1)
19.56	4.5387	100.0	(1,0,-1,-1)
19.62	4.5246	47.8	(1,1,-2,-1)
25.17	3.5382	14.4	(1,1,-2,2)
25.20	3.5336	27.1	(1,0,-1,2)
25.31	3.5185	25.9	(1,0,-1,-2)
25.39	3.5082	13.4	(1,1,-2,-2)
30.03	2.9758	11.5	(1,-1,0,0)
30.08	2.9706	22.3	(2,1,-3,0)
32.65	2.7424	18.5	(1,1,-2,3)
32.70	2.7384	32.6	(1,0,-1,3)
32.83	2.7279	34.6	(1,0,-1,-3)
32.91	2.7214	15.1	(1,1,-2,-3)
34.83	2.5756	18.5	(2,0,-2,0)
34.90	2.5711	7.8	(2,2,-4,0)
35.34	2.5397	43.6	(2,1,-3,2)
35.42	2.5345	44.1	(1,-1,0,2)
35.58	2.5230	40.8	(2,1,-3,-2)
36.05	2.4915	21.8	(2,0,-2,1)
36.07	2.4901	12.4	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.07474

eV/atom

Energy/atom

-7.89898

eV/atom

Energy above Hull

0.0624

eV/atom

Uncorrected Energy

-6.7997

eV/atom

Volume/atom

10.57

Å³

c/a Ratio

1.6282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050670

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

1.4826

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.791%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9641

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.555

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwuzo aaadywty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849422

Reference Citation

The crystal structure and related material properties of Li4Cr3Co3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-849422, 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(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94138069
_cell_length_b   5.94138069
_cell_length_c   9.67372075
_cell_angle_alpha   89.57649525
_cell_angle_beta   89.57649525
_cell_angle_gamma   60.11344966
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Co3(WO8)2
_chemical_formula_sum   'Li4 Cr3 Co3 W2 O16'
_cell_volume   296.05912444
_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  0.67084100  0.67084100  0.09093800  1.0
  Li  Li1  1  0.99716500  0.99716500  0.01344400  1.0
  Li  Li2  1  0.99732600  0.99732600  0.50669200  1.0
  Li  Li3  1  0.33512200  0.33512200  0.59659300  1.0
  Cr  Cr4  1  0.33627900  0.83124500  0.78693200  1.0
  Cr  Cr5  1  0.83124500  0.33627900  0.78693200  1.0
  Cr  Cr6  1  0.17201300  0.17201300  0.28601900  1.0
  Co  Co7  1  0.82792700  0.82792700  0.78624300  1.0
  Co  Co8  1  0.17541300  0.65789800  0.28556700  1.0
  Co  Co9  1  0.65789800  0.17541300  0.28556700  1.0
  W  W10  1  0.66940400  0.66940400  0.51281400  1.0
  W  W11  1  0.33307700  0.33307700  0.01339600  1.0
  O  O12  1  0.34896900  0.84133600  0.41628700  1.0
  O  O13  1  0.52081900  0.52081900  0.65802400  1.0
  O  O14  1  0.66864800  0.66864800  0.88772700  1.0
  O  O15  1  0.99481700  0.99481700  0.69451100  1.0
  O  O16  1  0.99978000  0.99978000  0.20111600  1.0
  O  O17  1  0.84133600  0.34896900  0.41628700  1.0
  O  O18  1  0.52698400  0.95786900  0.66272500  1.0
  O  O19  1  0.95786900  0.52698400  0.66272500  1.0
  O  O20  1  0.16740000  0.16740000  0.90250300  1.0
  O  O21  1  0.82841700  0.82841700  0.42110000  1.0
  O  O22  1  0.03816300  0.46629200  0.14536600  1.0
  O  O23  1  0.46629200  0.03816300  0.14536600  1.0
  O  O24  1  0.33429800  0.33429800  0.39108500  1.0
  O  O25  1  0.15737500  0.66014600  0.90342100  1.0
  O  O26  1  0.48296200  0.48296200  0.12935000  1.0
  O  O27  1  0.66014600  0.15737500  0.90342100  1.0

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