Li4Cr3Cu3(SbO8)2

高熵材料 HEA

MP-ID: mp-783908 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Cu3(SbO8)2

MP-ID

mp-783908

Elements

Sites

Density

4.9243

g/cm³

Volume

294.69

Å³

Cell a

5.9529

Cell b

5.9529

Cell c

9.6274

α Angle

89.05

β Angle

89.05

γ Angle

59.76

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
17.18	5.1607	6.6	(1,1,-2,0)
17.24	5.1426	8.7	(1,0,-1,0)
18.43	4.8128	29.2	(0,0,0,2)
19.36	4.5848	43.0	(1,1,-2,1)
19.49	4.5539	94.8	(1,0,-1,1)
19.65	4.5180	100.0	(1,0,-1,-1)
19.67	4.5125	54.0	(1,1,-2,-1)
25.06	3.5537	18.1	(1,1,-2,2)
25.22	3.5308	31.4	(1,0,-1,2)
25.47	3.4974	30.0	(1,0,-1,-2)
25.55	3.4867	14.3	(1,1,-2,-2)
30.03	2.9760	12.8	(2,1,-3,0)
30.13	2.9657	6.3	(1,-1,0,0)
31.57	2.8342	1.2	(1,-1,0,1)
32.58	2.7485	21.9	(1,1,-2,3)
32.76	2.7339	39.1	(1,0,-1,3)
33.05	2.7106	35.2	(1,0,-1,-3)
33.16	2.7018	16.9	(1,1,-2,-3)
34.77	2.5803	12.7	(2,2,-4,0)
34.89	2.5713	23.5	(2,0,-2,0)
35.19	2.5501	50.2	(2,1,-3,2)
35.56	2.5248	49.2	(1,-1,0,2)
35.73	2.5127	50.8	(2,1,-3,-2)
35.86	2.5043	16.6	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.87107

eV/atom

Energy/atom

-6.73957

eV/atom

Energy above Hull

0.0399

eV/atom

Uncorrected Energy

-6.1328

eV/atom

Volume/atom

10.52

Å³

c/a Ratio

1.6173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.8965

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.033580

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

1.7704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9725

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.206

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznrh aaadakph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-783908

Reference Citation

The crystal structure and related material properties of Li4Cr3Cu3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-783908, 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_Li4Cr3Cu3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95293113
_cell_length_b   5.95293113
_cell_length_c   9.62741483
_cell_angle_alpha   89.05173038
_cell_angle_beta   89.05173038
_cell_angle_gamma   59.75969754
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Cu3(SbO8)2
_chemical_formula_sum   'Li4 Cr3 Cu3 Sb2 O16'
_cell_volume   294.69053615
_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  0.66525900  0.66525900  0.90268700  1.0
  Li  Li1  1  0.99994500  0.99994500  0.99275000  1.0
  Li  Li2  1  0.00111100  0.00111100  0.48970800  1.0
  Li  Li3  1  0.33666200  0.33666200  0.40165700  1.0
  Cr  Cr4  1  0.82967800  0.82967800  0.21510700  1.0
  Cr  Cr5  1  0.65937300  0.16873700  0.71412400  1.0
  Cr  Cr6  1  0.16873700  0.65937300  0.71412400  1.0
  Cu  Cu7  1  0.83151100  0.34034600  0.21322600  1.0
  Cu  Cu8  1  0.34034600  0.83151100  0.21322600  1.0
  Cu  Cu9  1  0.16953200  0.16953200  0.71459700  1.0
  Sb  Sb10  1  0.66629200  0.66629200  0.48938700  1.0
  Sb  Sb11  1  0.33145300  0.33145300  0.98814900  1.0
  O  O12  1  0.83358000  0.32681100  0.59322700  1.0
  O  O13  1  0.52189900  0.52189900  0.34413100  1.0
  O  O14  1  0.66889800  0.66889800  0.11155700  1.0
  O  O15  1  0.99992700  0.99992700  0.30164900  1.0
  O  O16  1  0.99566500  0.99566500  0.80550800  1.0
  O  O17  1  0.32681100  0.83358000  0.59322700  1.0
  O  O18  1  0.96723400  0.52241500  0.34700200  1.0
  O  O19  1  0.52241500  0.96723400  0.34700200  1.0
  O  O20  1  0.16137000  0.16137000  0.09215000  1.0
  O  O21  1  0.83262100  0.83262100  0.59740600  1.0
  O  O22  1  0.48343700  0.03511600  0.84434800  1.0
  O  O23  1  0.03511600  0.48343700  0.84434800  1.0
  O  O24  1  0.33752000  0.33752000  0.60814100  1.0
  O  O25  1  0.66540800  0.16082600  0.09413200  1.0
  O  O26  1  0.48097000  0.48097000  0.84241000  1.0
  O  O27  1  0.16082600  0.66540800  0.09413200  1.0

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