LiCu2C2O7

高熵材料 HEA

MP-ID: mp-880318 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

LiCu2C2O7

MP-ID

mp-880318

Elements

Sites

Density

2.9111

g/cm³

Volume

308.08

Å³

Cell a

4.8145

Cell b

4.8344

Cell c

15.2427

α Angle

89.66

β Angle

89.62

γ Angle

60.27

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
11.61	7.6212	15.6	(0,0,2)
21.16	4.1982	31.9	(0,1,0)
21.25	4.1809	31.2	(1,0,0)
21.30	4.1721	32.2	(1,1,0)
21.94	4.0508	21.4	(0,1,1)
21.98	4.0443	20.5	(0,1,-1)
22.02	4.0363	21.3	(1,0,1)
22.05	4.0316	21.0	(1,1,1)
22.07	4.0278	20.5	(1,0,-1)
22.13	4.0167	19.2	(1,1,-1)
23.34	3.8106	100.0	(0,0,4)
31.66	2.8260	8.0	(0,1,4)
31.69	2.8239	6.6	(1,1,4)
31.71	2.8222	7.3	(1,0,4)
31.76	2.8172	8.5	(0,1,-4)
31.84	2.8106	7.1	(1,0,-4)
31.92	2.8035	6.7	(1,1,-4)
35.33	2.5404	6.1	(0,0,6)
36.37	2.4704	10.4	(0,1,5)
36.37	2.4700	10.2	(1,1,5)
36.40	2.4681	9.9	(1,0,5)
36.48	2.4631	10.3	(0,1,-5)
36.55	2.4584	10.0	(1,0,-5)
36.63	2.4530	10.1	(1,1,-5)

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Energy Properties

Formation Energy/atom

-1.44899

eV/atom

Energy/atom

-6.71608

eV/atom

Energy above Hull

0.1251

eV/atom

Uncorrected Energy

-6.3153

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

3.1660

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0260

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

1.1625

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.550%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8121

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.467

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyxpi aaadakbs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-880318

Reference Citation

The crystal structure and related material properties of LiCu2C2O7 were obtained from the Materials Project database (MP-ID: mp-880318, 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_LiCu2C2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81447900
_cell_length_b   4.83438703
_cell_length_c   15.24270471
_cell_angle_alpha   89.65741786
_cell_angle_beta   89.62444952
_cell_angle_gamma   60.27491846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2C2O7
_chemical_formula_sum   'Li2 Cu4 C4 O14'
_cell_volume   308.08344536
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu2  1  0.33075500  0.33429100  0.86488200  1.0
  Cu  Cu3  1  0.33198200  0.33796200  0.63460500  1.0
  Cu  Cu4  1  0.66801800  0.66203800  0.36539500  1.0
  Cu  Cu5  1  0.66924500  0.66570900  0.13511800  1.0
  C  C6  1  0.66412900  0.66965500  0.58869300  1.0
  C  C7  1  0.66546100  0.66945500  0.91055000  1.0
  C  C8  1  0.33587100  0.33034500  0.41130700  1.0
  C  C9  1  0.33453900  0.33054500  0.08945000  1.0
  O  O10  1  0.38828700  0.92568500  0.91279000  1.0
  O  O11  1  0.07777800  0.60938600  0.41253800  1.0
  O  O12  1  0.38608300  0.68864000  0.58581200  1.0
  O  O13  1  0.31634400  0.60616500  0.09101700  1.0
  O  O14  1  0.68489700  0.92677200  0.58692600  1.0
  O  O15  1  0.07390300  0.31294600  0.08554800  1.0
  O  O16  1  0.67706800  0.67904200  0.25119500  1.0
  O  O17  1  0.34766400  0.30887700  0.74973000  1.0
  O  O18  1  0.92609700  0.68705400  0.91445200  1.0
  O  O19  1  0.31510300  0.07322800  0.41307400  1.0
  O  O20  1  0.68365600  0.39383500  0.90898300  1.0
  O  O21  1  0.61391700  0.31136000  0.41418800  1.0
  O  O22  1  0.92222200  0.39061400  0.58746200  1.0
  O  O23  1  0.61171300  0.07431500  0.08721000  1.0

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