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Li2Ni5O9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1177872 · Space group: P1 (#1)

Basic Information

Formula
Li2Ni5O9
MP-ID
mp-1177872
Elements
3
Sites
32
Density
4.8356
g/cm³
Volume
309.98
ų
Cell a
6.4816
Å
Cell b
7.5995
Å
Cell c
7.7169
Å
α Angle
114.97
°
β Angle
87.33
°
γ Angle
114.41
°
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
12.81 6.9110 2.0 (0,0,1)
14.28 6.2041 2.4 (0,1,0)
14.35 6.1716 2.2 (0,1,-1)
15.20 5.8309 1.7 (1,0,0)
15.69 5.6469 2.3 (1,-1,0)
17.59 5.0427 2.5 (1,-1,1)
18.32 4.8417 100.0 (1,0,-1)
21.41 4.1508 1.4 (1,0,1)
25.75 3.4600 1.1 (0,2,-1)
26.02 3.4246 1.1 (1,-2,0)
36.63 2.4531 11.8 (0,2,1)
36.65 2.4523 11.1 (1,-3,2)
36.93 2.4343 11.6 (2,-1,2)
37.14 2.4208 8.3 (2,0,-2)
38.28 2.3513 6.8 (1,-1,3)
38.34 2.3479 6.8 (1,2,0)
38.36 2.3466 6.7 (2,-3,1)
44.02 2.0572 25.4 (1,-2,-2)
44.02 2.0572 25.2 (0,3,-3)
44.57 2.0330 24.6 (3,-1,1)
48.00 1.8955 3.5 (0,1,-4)
48.33 1.8833 3.4 (2,2,-1)
48.35 1.8823 3.6 (3,-3,0)
57.07 1.6139 1.4 (3,0,-3)
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Energy Properties

Formation Energy/atom
-1.17595
eV/atom
Energy/atom
-6.00409
eV/atom
Energy above Hull
0.0407
eV/atom
Uncorrected Energy
-4.8236
eV/atom
Volume/atom
9.69
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
8.0002
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.025810
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.563
Element Family
Metalloid-Nonmetal
Solute Fraction
0.438
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9471
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.8738
J/mol·K
Ω Parameter
3.9529
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.092%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9332
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.250
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8620
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.535
Family
O-rich Multi-Component
Matrix Element
O · 0.563

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1177872
Reference Citation

The crystal structure and related material properties of Li2Ni5O9 were obtained from the Materials Project database (MP-ID: mp-1177872, 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_Li2Ni5O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48162800
_cell_length_b   7.59951960
_cell_length_c   7.71692157
_cell_angle_alpha   114.97249351
_cell_angle_beta   87.33067379
_cell_angle_gamma   114.41155603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ni5O9
_chemical_formula_sum   'Li4 Ni10 O18'
_cell_volume   309.98263324
_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  0.54387800  0.70445500  0.04226400  1.0
  Li  Li1  1  0.32672300  0.83277100  0.83030900  1.0
  Li  Li2  1  0.98965200  0.51942200  0.48195400  1.0
  Li  Li3  1  0.45182000  0.27847200  0.94907800  1.0
  Ni  Ni4  1  0.22138200  0.89161900  0.22057900  1.0
  Ni  Ni5  1  0.45005600  0.77866500  0.44219900  1.0
  Ni  Ni6  1  0.11006800  0.44135800  0.10907600  1.0
  Ni  Ni7  1  0.66914700  0.66196000  0.66161100  1.0
  Ni  Ni8  1  0.33545400  0.33265400  0.33219400  1.0
  Ni  Ni9  1  0.98881300  0.00143700  0.00164000  1.0
  Ni  Ni10  1  0.89438700  0.55475200  0.88835300  1.0
  Ni  Ni11  1  0.54935400  0.22079000  0.56664200  1.0
  Ni  Ni12  1  0.89466200  0.05883800  0.39522800  1.0
  Ni  Ni13  1  0.78105100  0.11208100  0.77768200  1.0
  O  O14  1  0.55122900  0.97860500  0.33744800  1.0
  O  O15  1  0.14630000  0.69237100  0.33579200  1.0
  O  O16  1  0.88933000  0.82380300  0.12717800  1.0
  O  O17  1  0.76036500  0.87958600  0.54356400  1.0
  O  O18  1  0.41269300  0.50191300  0.19543700  1.0
  O  O19  1  0.68101500  0.90997900  0.88444900  1.0
  O  O20  1  0.36359900  0.58429100  0.55625200  1.0
  O  O21  1  0.21035200  0.66235900  0.99070700  1.0
  O  O22  1  0.80705900  0.36026000  0.00171800  1.0
  O  O23  1  0.97308600  0.72845300  0.75778500  1.0
  O  O24  1  0.63720100  0.40736600  0.44123800  1.0
  O  O25  1  0.30152200  0.08797200  0.10288000  1.0
  O  O26  1  0.58286200  0.46376700  0.79988600  1.0
  O  O27  1  0.23195900  0.13664500  0.44307600  1.0
  O  O28  1  0.08130700  0.18981800  0.88610400  1.0
  O  O29  1  0.02992700  0.26130100  0.26684600  1.0
  O  O30  1  0.87393400  0.28646800  0.65048600  1.0
  O  O31  1  0.47859300  0.04337800  0.69908800  1.0
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