Li4Mn3Cu3(SbO8)2

高熵材料 HEA

MP-ID: mp-775279 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn3Cu3(SbO8)2

MP-ID

mp-775279

Elements

Sites

Density

4.9063

g/cm³

Volume

298.76

Å³

Cell a

6.0405

Cell b

5.8745

Cell c

9.7432

α Angle

91.06

β Angle

86.89

γ Angle

120.07

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
9.09	9.7284	1.1	(0,0,1)
16.98	5.2206	14.9	(1,0,0)
17.20	5.1542	7.3	(1,-1,0)
17.44	5.0838	2.9	(0,1,0)
18.24	4.8642	56.4	(0,0,2)
18.87	4.7031	81.2	(1,0,1)
19.15	4.6341	94.2	(1,-1,1)
19.62	4.5242	95.7	(0,1,1)
19.71	4.5037	84.0	(1,0,-1)
19.79	4.4873	100.0	(0,1,-1)
19.82	4.4788	86.1	(1,-1,-1)
24.35	3.6548	45.2	(1,0,2)
24.64	3.6126	34.7	(1,-1,2)
25.21	3.5322	28.1	(0,1,2)
25.47	3.4972	24.2	(0,1,-2)
25.67	3.4701	28.8	(1,0,-2)
25.69	3.4671	23.7	(1,-1,-2)
29.62	3.0155	11.0	(2,-1,0)
30.06	2.9732	10.8	(1,1,0)
30.44	2.9364	10.7	(1,-2,0)
31.72	2.8211	45.4	(1,0,3)
31.78	2.8156	1.2	(1,1,-1)
31.99	2.7975	1.2	(1,-2,-1)
32.00	2.7971	39.5	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.77374

eV/atom

Energy/atom

-6.58963

eV/atom

Energy above Hull

0.0542

eV/atom

Uncorrected Energy

-6.0183

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

1.6130

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.2740

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034390

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

1.1344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.261%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9848

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyzgd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775279

Reference Citation

The crystal structure and related material properties of Li4Mn3Cu3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-775279, 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_Li4Mn3Cu3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04051687
_cell_length_b   5.87450184
_cell_length_c   9.74318962
_cell_angle_alpha   91.06318479
_cell_angle_beta   86.88994027
_cell_angle_gamma   120.06716443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cu3(SbO8)2
_chemical_formula_sum   'Li4 Mn3 Cu3 Sb2 O16'
_cell_volume   298.75889570
_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  0.33231400  0.65906900  0.90980100  1.0
  Li  Li1  1  0.98672300  0.99351800  0.99028800  1.0
  Li  Li2  1  0.00078800  0.00239300  0.48273400  1.0
  Li  Li3  1  0.69478100  0.35005200  0.40355400  1.0
  Mn  Mn4  1  0.65704500  0.82990900  0.21643400  1.0
  Mn  Mn5  1  0.83025800  0.66416000  0.71172200  1.0
  Mn  Mn6  1  0.82689700  0.16837100  0.71510400  1.0
  Cu  Cu7  1  0.16895000  0.83143300  0.21113600  1.0
  Cu  Cu8  1  0.16770700  0.33681200  0.21019500  1.0
  Cu  Cu9  1  0.33786200  0.16943500  0.71243400  1.0
  Sb  Sb10  1  0.34138900  0.67627400  0.48576900  1.0
  Sb  Sb11  1  0.64933100  0.32094200  0.98756600  1.0
  O  O12  1  0.16563500  0.84436100  0.58904000  1.0
  O  O13  1  0.05813900  0.53411200  0.34541900  1.0
  O  O14  1  0.34486000  0.67218400  0.12012500  1.0
  O  O15  1  0.98995800  0.99527400  0.29388300  1.0
  O  O16  1  0.98580800  0.99790000  0.80006300  1.0
  O  O17  1  0.15140800  0.33205400  0.59109700  1.0
  O  O18  1  0.52766300  0.98331100  0.35163300  1.0
  O  O19  1  0.52072300  0.54250700  0.35300500  1.0
  O  O20  1  0.30436000  0.14568400  0.08767100  1.0
  O  O21  1  0.66525500  0.84644500  0.59956400  1.0
  O  O22  1  0.51474500  0.47517800  0.84778500  1.0
  O  O23  1  0.53164000  0.02465700  0.84409000  1.0
  O  O24  1  0.68323600  0.33788800  0.61582600  1.0
  O  O25  1  0.80039500  0.65618100  0.09165100  1.0
  O  O26  1  0.96178400  0.46554200  0.84646700  1.0
  O  O27  1  0.80034800  0.14465300  0.09378700  1.0

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