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Li3Ti2(NiO4)2

High-Entropy Materials HEA

MP-ID: mp-752816 · Space group: C2/m (#12)

Basic Information

Formula
Li3Ti2(NiO4)2
MP-ID
mp-752816
Elements
4
Sites
15
Density
4.1142
g/cm³
Volume
146.08
ų
Cell a
5.9246
Å
Cell b
5.9246
Å
Cell c
5.8629
Å
α Angle
60.58
°
β Angle
60.58
°
γ Angle
59.40
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
18.35 4.8354 67.6 (0,0,1)
18.38 4.8283 95.4 (1,0,0)
18.43 4.8130 51.9 (1,1,1)
20.93 4.2445 3.8 (1,1,0)
30.45 2.9352 1.4 (1,-1,0)
30.49 2.9314 1.9 (1,1,2)
35.15 2.5533 11.2 (1,1,-1)
35.21 2.5490 9.0 (2,1,0)
35.29 2.5434 12.8 (2,2,1)
35.79 2.5091 16.4 (1,-1,1)
35.79 2.5089 11.2 (1,0,2)
35.83 2.5060 19.0 (2,0,1)
35.88 2.5026 9.0 (2,1,2)
37.19 2.4177 7.9 (0,0,2)
37.24 2.4142 16.0 (2,0,0)
37.37 2.4065 7.5 (2,2,2)
42.60 2.1222 53.7 (2,2,0)
43.64 2.0742 100.0 (2,0,2)
47.14 1.9278 1.8 (1,0,-2)
47.18 1.9264 8.6 (2,0,-1)
47.29 1.9222 7.9 (3,1,1)
47.37 1.9193 2.3 (3,2,2)
47.69 1.9068 2.5 (2,-1,0)
47.70 1.9065 3.0 (1,1,3)
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Energy Properties

Formation Energy/atom
-2.39385
eV/atom
Energy/atom
-7.23797
eV/atom
Energy above Hull
0.0800
eV/atom
Uncorrected Energy
-6.5328
eV/atom
Volume/atom
9.74
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
3.0000
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.020540
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1945
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9307
J/mol·K
Ω Parameter
0.1022
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.617%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0500
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-59.164
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8616
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-752816
Reference Citation

The crystal structure and related material properties of Li3Ti2(NiO4)2 were obtained from the Materials Project database (MP-ID: mp-752816, 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_Li3Ti2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92460891
_cell_length_b   5.92460891
_cell_length_c   5.86291345
_cell_angle_alpha   60.57845543
_cell_angle_beta   60.57845543
_cell_angle_gamma   59.39570609
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti2(NiO4)2
_chemical_formula_sum   'Li3 Ti2 Ni2 O8'
_cell_volume   146.08445764
_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  0.50000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti4  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni6  1  0.50000000  0.00000000  0.50000000  1.0
  O  O7  1  0.76563400  0.76563400  0.24413700  1.0
  O  O8  1  0.23110400  0.23110400  0.28963600  1.0
  O  O9  1  0.22197500  0.77406700  0.74826900  1.0
  O  O10  1  0.77406700  0.22197500  0.74826900  1.0
  O  O11  1  0.22593300  0.77802500  0.25173100  1.0
  O  O12  1  0.77802500  0.22593300  0.25173100  1.0
  O  O13  1  0.76889600  0.76889600  0.71036400  1.0
  O  O14  1  0.23436600  0.23436600  0.75586300  1.0
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