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Li3Ni

Traditional Materials TRA

MP-ID: mp-1185214 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Ni
MP-ID
mp-1185214
Elements
2
Sites
8
Density
2.3104
g/cm³
Volume
114.30
ų
Cell a
5.4366
Å
Cell b
5.4366
Å
Cell c
4.4653
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.85 4.7083 15.2 (1,-1,0,0)
18.85 4.7083 30.3 (1,0,-1,0)
27.53 3.2399 100.0 (1,0,-1,1)
32.95 2.7183 42.4 (2,-1,-1,0)
38.23 2.3541 12.4 (2,0,-2,0)
40.40 2.2327 14.2 (0,0,0,2)
43.46 2.0825 51.3 (2,0,-2,1)
44.93 2.0173 9.1 (1,0,-1,2)
51.34 1.7796 3.3 (3,-1,-2,0)
51.34 1.7796 1.7 (2,1,-3,0)
53.08 1.7253 20.3 (2,-1,-1,2)
55.59 1.6531 27.2 (3,-1,-2,1)
56.83 1.6200 7.4 (2,0,-2,2)
58.84 1.5694 7.2 (3,0,-3,0)
65.80 1.4192 7.3 (1,0,-1,3)
67.28 1.3916 2.7 (3,-1,-2,2)
67.28 1.3916 1.4 (2,1,-3,2)
69.11 1.3592 7.8 (4,-2,-2,0)
72.37 1.3058 1.3 (4,-1,-3,0)
73.80 1.2839 6.9 (3,0,-3,2)
75.58 1.2581 8.9 (2,0,-2,3)
75.92 1.2533 6.4 (4,-1,-3,1)
75.92 1.2533 3.2 (3,1,-4,1)
83.22 1.1610 5.9 (4,-2,-2,2)
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Energy Properties

Formation Energy/atom
0.09381
eV/atom
Energy/atom
-4.69165
eV/atom
Energy above Hull
0.0938
eV/atom
Uncorrected Energy
-2.7829
eV/atom
Volume/atom
14.29
ų
c/a Ratio
0.8213

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0017
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.659
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadehoz

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185214
Reference Citation

The crystal structure and related material properties of Li3Ni were obtained from the Materials Project database (MP-ID: mp-1185214, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Li3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43662444
_cell_length_b   5.43662444
_cell_length_c   4.46532100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000532
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ni
_chemical_formula_sum   'Li6 Ni2'
_cell_volume   114.29887581
_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  0.17459400  0.34918800  0.25000000  1.0
  Li  Li1  1  0.65081200  0.82540600  0.25000000  1.0
  Li  Li2  1  0.17459400  0.82540600  0.25000000  1.0
  Li  Li3  1  0.82540600  0.65081200  0.75000000  1.0
  Li  Li4  1  0.34918800  0.17459400  0.75000000  1.0
  Li  Li5  1  0.82540600  0.17459400  0.75000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  0.75000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.25000000  1.0
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