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LiCo2P4H3O16

High-Entropy Materials HEA

MP-ID: mp-752661 · Space group: P1 (#1)

Basic Information

Formula
LiCo2P4H3O16
MP-ID
mp-752661
Elements
5
Sites
26
Density
2.8018
g/cm³
Volume
300.91
ų
Cell a
4.9628
Å
Cell b
7.6122
Å
Cell c
8.1712
Å
α Angle
90.67
°
β Angle
92.11
°
γ Angle
102.67
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.92 7.4253 1.1 (0,1,0)
15.97 5.5495 75.9 (0,1,-1)
16.30 5.4384 60.7 (0,1,1)
20.96 4.2377 15.5 (1,0,-1)
21.73 4.0905 10.7 (1,0,1)
21.77 4.0820 14.8 (0,0,2)
22.18 4.0080 27.6 (1,-1,-1)
22.67 3.9226 42.1 (1,-1,1)
23.97 3.7127 2.4 (0,2,0)
24.06 3.6986 100.0 (1,1,0)
24.67 3.6082 33.9 (0,1,-2)
25.11 3.5468 31.5 (0,1,2)
26.04 3.4220 24.7 (1,1,-1)
26.17 3.4058 1.9 (0,2,-1)
26.58 3.3540 1.7 (0,2,1)
26.87 3.3183 22.0 (1,1,1)
28.03 3.1837 12.4 (1,0,-2)
28.94 3.0848 42.4 (1,-2,-1)
29.06 3.0731 27.2 (1,-1,-2)
29.14 3.0644 47.1 (1,-2,1)
29.19 3.0597 12.3 (1,0,2)
29.82 2.9965 21.1 (1,-1,2)
32.26 2.7748 27.7 (0,2,-2)
32.94 2.7192 30.4 (0,2,2)
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Energy Properties

Formation Energy/atom
-1.92208
eV/atom
Energy/atom
-6.81403
eV/atom
Energy above Hull
0.1546
eV/atom
Uncorrected Energy
-6.2653
eV/atom
Volume/atom
11.57
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.2200
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.000730
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.154

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1585
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6320
J/mol·K
Ω Parameter
0.9025
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.409%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7316
smaller = more stable mixing
VEC
4.077
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.536
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7198
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752661
Reference Citation

The crystal structure and related material properties of LiCo2P4H3O16 were obtained from the Materials Project database (MP-ID: mp-752661, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiCo2P4H3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96284100
_cell_length_b   7.61218834
_cell_length_c   8.17118003
_cell_angle_alpha   90.67328485
_cell_angle_beta   92.10516187
_cell_angle_gamma   102.66924192
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2P4H3O16
_chemical_formula_sum   'Li1 Co2 P4 H3 O16'
_cell_volume   300.91022549
_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  0.39949200  0.85538000  0.12015400  1.0
  Co  Co1  1  0.99779500  0.49566600  0.99403900  1.0
  Co  Co2  1  0.49694200  0.99757500  0.50720500  1.0
  P  P3  1  0.10108800  0.24286700  0.66819300  1.0
  P  P4  1  0.38861600  0.24806800  0.16105400  1.0
  P  P5  1  0.60644800  0.74784000  0.83717300  1.0
  P  P6  1  0.89476700  0.75826900  0.33233900  1.0
  H  H7  1  0.34316000  0.37778700  0.47670900  1.0
  H  H8  1  0.66798200  0.62574400  0.52748500  1.0
  H  H9  1  0.93585700  0.97403800  0.96660100  1.0
  O  O10  1  0.15417500  0.85939600  0.43364900  1.0
  O  O11  1  0.02438200  0.30236400  0.83462300  1.0
  O  O12  1  0.21389800  0.39468200  0.15325900  1.0
  O  O13  1  0.25282600  0.41477400  0.57437900  1.0
  O  O14  1  0.33770000  0.67664500  0.92577100  1.0
  O  O15  1  0.56748400  0.79552600  0.65757400  1.0
  O  O16  1  0.25601700  0.07203800  0.06760400  1.0
  O  O17  1  0.28980200  0.10597000  0.68210100  1.0
  O  O18  1  0.68433600  0.88038700  0.31281500  1.0
  O  O19  1  0.73433100  0.92358900  0.94426000  1.0
  O  O20  1  0.43197700  0.20371700  0.34320700  1.0
  O  O21  1  0.66697500  0.33114600  0.08529200  1.0
  O  O22  1  0.75544000  0.58560900  0.42963500  1.0
  O  O23  1  0.78946600  0.60736400  0.84410700  1.0
  O  O24  1  0.99173500  0.69849400  0.16945100  1.0
  O  O25  1  0.83756000  0.14981200  0.56607800  1.0
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