LiFePCO7
High-Entropy Materials HEAMP-ID: mp-768630 · Space group: P1 (#1)
Basic Information
Formula
LiFePCO7
MP-ID
mp-768630
Elements
5
Sites
44
Density
2.5760
g/cm³
Volume
561.51
ų
Cell a
8.2637
Å
Cell b
8.2851
Å
Cell c
8.4329
Å
α Angle
93.50
°
β Angle
93.23
°
γ Angle
102.35
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 10.54 | 8.3957 | 97.0 | (0,0,1) |
| 17.32 | 5.1201 | 22.0 | (1,-1,1) |
| 17.37 | 5.1059 | 21.5 | (1,-1,-1) |
| 19.32 | 4.5954 | 55.5 | (1,1,-1) |
| 21.02 | 4.2258 | 78.9 | (1,1,1) |
| 22.03 | 4.0353 | 8.2 | (0,2,0) |
| 22.08 | 4.0259 | 9.5 | (2,0,0) |
| 23.82 | 3.7354 | 1.7 | (2,0,-1) |
| 25.19 | 3.5349 | 14.3 | (0,2,1) |
| 25.21 | 3.5333 | 11.8 | (2,0,1) |
| 26.07 | 3.4181 | 38.8 | (1,1,-2) |
| 27.68 | 3.2231 | 100.0 | (2,-2,0) |
| 28.63 | 3.1177 | 13.2 | (1,1,2) |
| 29.66 | 3.0119 | 3.2 | (2,-2,1) |
| 29.72 | 3.0061 | 1.9 | (2,-2,-1) |
| 31.88 | 2.8074 | 4.2 | (2,0,2) |
| 31.89 | 2.8059 | 6.0 | (0,2,2) |
| 31.98 | 2.7986 | 8.1 | (0,0,3) |
| 33.91 | 2.6434 | 2.3 | (1,-3,1) |
| 34.03 | 2.6342 | 3.2 | (3,-1,-1) |
| 34.74 | 2.5823 | 12.0 | (2,2,0) |
| 35.00 | 2.5634 | 4.5 | (1,-3,-1) |
| 35.01 | 2.5632 | 9.4 | (1,1,-3) |
| 35.02 | 2.5622 | 3.6 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-2.06504
eV/atom
Energy/atom
-7.48878
eV/atom
Energy above Hull
0.0738
eV/atom
Uncorrected Energy
-6.8465
eV/atom
Volume/atom
12.76
ų
c/a Ratio
1.0205
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.9998
μB
Mag. Ordering
FiM
Mag. Sites
7
Magnetization/Volume
0.028490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.182
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6408
J/mol·K
Ω Parameter
0.6077
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.317%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8253
smaller = more stable mixing
VEC
4.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.791
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7205
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-768630
Reference Citation
The crystal structure and related material properties of LiFePCO7 were obtained from the Materials Project database (MP-ID: mp-768630, 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_LiFePCO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26365100
_cell_length_b 8.28513172
_cell_length_c 8.43286739
_cell_angle_alpha 93.50379410
_cell_angle_beta 93.23349895
_cell_angle_gamma 102.35090392
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePCO7
_chemical_formula_sum 'Li4 Fe4 P4 C4 O28'
_cell_volume 561.51223625
_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 0.23753200 0.98760700 0.10733700 1.0
Li Li1 1 0.60548100 0.15590700 0.28256700 1.0
Li Li2 1 0.26114900 0.51173800 0.89297600 1.0
Li Li3 1 0.76877900 0.01018600 0.88696500 1.0
Fe Fe4 1 0.47433300 0.71895300 0.33430600 1.0
Fe Fe5 1 0.97948200 0.22550700 0.33753400 1.0
Fe Fe6 1 0.02485300 0.77227600 0.66078400 1.0
Fe Fe7 1 0.52345400 0.27658300 0.66703600 1.0
P P8 1 0.75487300 0.50431300 0.42345600 1.0
P P9 1 0.26311000 0.00843500 0.42157600 1.0
P P10 1 0.73718600 0.98901800 0.57607100 1.0
P P11 1 0.23851200 0.49228500 0.57903100 1.0
C C12 1 0.52842600 0.77708900 0.04646500 1.0
C C13 1 0.01988900 0.27784400 0.04730300 1.0
C C14 1 0.97795600 0.73066400 0.95498400 1.0
C C15 1 0.48045900 0.21699700 0.95397800 1.0
O O16 1 0.40868300 0.65510300 0.07400700 1.0
O O17 1 0.90242200 0.15362100 0.07676800 1.0
O O18 1 0.94852100 0.69913200 0.09693200 1.0
O O19 1 0.60776500 0.86235800 0.17466700 1.0
O O20 1 0.45600100 0.17048600 0.09206200 1.0
O O21 1 0.10187100 0.36192400 0.17414700 1.0
O O22 1 0.62554000 0.56723800 0.31964300 1.0
O O23 1 0.79837100 0.36005700 0.31935400 1.0
O O24 1 0.32120600 0.88290800 0.30470900 1.0
O O25 1 0.13544200 0.07368200 0.31364400 1.0
O O26 1 0.90838800 0.64399300 0.47432600 1.0
O O27 1 0.80100100 0.06602100 0.42173500 1.0
O O28 1 0.30884700 0.56529400 0.42791500 1.0
O O29 1 0.41946600 0.15208600 0.46897300 1.0
O O30 1 0.58730900 0.84538700 0.52220400 1.0
O O31 1 0.68294800 0.43804200 0.57918700 1.0
O O32 1 0.19060100 0.93641900 0.57071700 1.0
O O33 1 0.09017300 0.34636500 0.52445500 1.0
O O34 1 0.86951600 0.92822400 0.67936300 1.0
O O35 1 0.18044300 0.61916200 0.69289800 1.0
O O36 1 0.68073200 0.11636900 0.69097300 1.0
O O37 1 0.36545300 0.42872500 0.68764300 1.0
O O38 1 0.88986800 0.64231300 0.83660600 1.0
O O39 1 0.57045200 0.81949200 0.91170700 1.0
O O40 1 0.38768800 0.14184500 0.82857100 1.0
O O41 1 0.06105500 0.31733500 0.91164900 1.0
O O42 1 0.59482400 0.33792200 0.91524800 1.0
O O43 1 0.09670100 0.85184900 0.92171100 1.0
