LiCo2C2O7
High-Entropy Materials HEAMP-ID: mp-758150 · Space group: P2_1/c (#14)
Basic Information
Formula
LiCo2C2O7
MP-ID
mp-758150
Elements
4
Sites
48
Density
2.9742
g/cm³
Volume
582.48
ų
Cell a
6.3106
Å
Cell b
9.6843
Å
Cell c
9.9551
Å
α Angle
73.22
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.54 | 9.2718 | 100.0 | (0,1,0) |
| 16.85 | 5.2618 | 6.4 | (1,0,1) |
| 17.00 | 5.2169 | 45.7 | (1,1,0) |
| 18.01 | 4.9257 | 4.0 | (1,1,1) |
| 18.62 | 4.7656 | 35.0 | (0,0,2) |
| 20.70 | 4.2920 | 1.2 | (1,1,-1) |
| 23.32 | 3.8143 | 49.9 | (0,1,-2) |
| 27.32 | 3.2643 | 4.1 | (1,1,-2) |
| 28.28 | 3.1553 | 7.1 | (2,0,0) |
| 29.56 | 3.0218 | 7.1 | (0,3,2) |
| 29.91 | 2.9871 | 2.7 | (2,1,0) |
| 30.47 | 2.9334 | 1.1 | (1,1,3) |
| 30.52 | 2.9292 | 20.0 | (2,1,1) |
| 30.54 | 2.9273 | 10.8 | (0,2,-2) |
| 31.14 | 2.8724 | 3.2 | (1,3,1) |
| 31.53 | 2.8377 | 1.4 | (1,0,3) |
| 32.86 | 2.7254 | 2.5 | (1,3,2) |
| 34.08 | 2.6309 | 1.4 | (2,0,2) |
| 34.13 | 2.6269 | 16.8 | (2,2,1) |
| 34.38 | 2.6085 | 3.9 | (2,2,0) |
| 35.39 | 2.5366 | 5.5 | (1,1,-3) |
| 36.11 | 2.4874 | 1.7 | (0,1,4) |
| 37.11 | 2.4226 | 2.0 | (0,2,4) |
| 37.19 | 2.4179 | 6.8 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-1.68160
eV/atom
Energy/atom
-7.45439
eV/atom
Energy above Hull
0.0587
eV/atom
Uncorrected Energy
-6.7806
eV/atom
Volume/atom
12.14
ų
c/a Ratio
1.5775
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
20.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.034340
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.583
Element Family
Metalloid-Nonmetal
Solute Fraction
0.417
Interstitial Fraction
0.167
High-Entropy Alloy Features
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
0.6374
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.930%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8159
smaller = more stable mixing
VEC
4.583
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.616
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8070
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-758150
Reference Citation
The crystal structure and related material properties of LiCo2C2O7 were obtained from the Materials Project database (MP-ID: mp-758150, 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_LiCo2C2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31060400
_cell_length_b 9.68430600
_cell_length_c 9.95513738
_cell_angle_alpha 73.21754968
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCo2C2O7
_chemical_formula_sum 'Li4 Co8 C8 O28'
_cell_volume 582.48364271
_cell_formula_units_Z 4
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 0.40093200 0.49288700 0.77250300 1.0
Li Li1 1 0.90093200 0.50711300 0.72749700 1.0
Li Li2 1 0.09906800 0.49288700 0.27250300 1.0
Li Li3 1 0.59906800 0.50711300 0.22749700 1.0
Co Co4 1 0.40065900 0.01967200 0.72841000 1.0
Co Co5 1 0.09934100 0.01967200 0.22841000 1.0
Co Co6 1 0.65935000 0.79758700 0.63862700 1.0
Co Co7 1 0.84065000 0.79758700 0.13862700 1.0
Co Co8 1 0.15935000 0.20241300 0.86137300 1.0
Co Co9 1 0.34065000 0.20241300 0.36137300 1.0
Co Co10 1 0.90065900 0.98032800 0.77159000 1.0
Co Co11 1 0.59934100 0.98032800 0.27159000 1.0
C C12 1 0.16530700 0.77588600 0.67311200 1.0
C C13 1 0.75453100 0.67601300 0.93740100 1.0
C C14 1 0.33469300 0.77588600 0.17311200 1.0
C C15 1 0.74546900 0.67601300 0.43740100 1.0
C C16 1 0.25453100 0.32398700 0.56259900 1.0
C C17 1 0.66530700 0.22411400 0.82688800 1.0
C C18 1 0.24546900 0.32398700 0.06259900 1.0
C C19 1 0.83469300 0.22411400 0.32688800 1.0
O O20 1 0.16374100 0.00344400 0.83657700 1.0
O O21 1 0.78978700 0.81337600 0.93254100 1.0
O O22 1 0.33625900 0.00344400 0.33657700 1.0
O O23 1 0.98824100 0.84792900 0.66547300 1.0
O O24 1 0.34500700 0.84679900 0.67143500 1.0
O O25 1 0.69718800 0.64437700 0.82559200 1.0
O O26 1 0.71021300 0.81337600 0.43254100 1.0
O O27 1 0.16940500 0.64524700 0.67757600 1.0
O O28 1 0.51175900 0.84792900 0.16547300 1.0
O O29 1 0.15499300 0.84679900 0.17143500 1.0
O O30 1 0.22198000 0.41558500 0.94288700 1.0
O O31 1 0.72198000 0.58441500 0.55711300 1.0
O O32 1 0.80281200 0.64437700 0.32559200 1.0
O O33 1 0.33059500 0.64524700 0.17757600 1.0
O O34 1 0.66940500 0.35475300 0.82242400 1.0
O O35 1 0.19718800 0.35562300 0.67440800 1.0
O O36 1 0.27802000 0.41558500 0.44288700 1.0
O O37 1 0.77802000 0.58441500 0.05711300 1.0
O O38 1 0.84500700 0.15320100 0.82856500 1.0
O O39 1 0.48824100 0.15207100 0.83452700 1.0
O O40 1 0.83059500 0.35475300 0.32242400 1.0
O O41 1 0.28978700 0.18662400 0.56745900 1.0
O O42 1 0.30281200 0.35562300 0.17440800 1.0
O O43 1 0.65499300 0.15320100 0.32856500 1.0
O O44 1 0.01175900 0.15207100 0.33452700 1.0
O O45 1 0.66374100 0.99655600 0.66342300 1.0
O O46 1 0.21021300 0.18662400 0.06745900 1.0
O O47 1 0.83625900 0.99655600 0.16342300 1.0
