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Li3Nb

Traditional Materials TRA

MP-ID: mp-1185216 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Nb
MP-ID
mp-1185216
Elements
2
Sites
8
Density
2.9239
g/cm³
Volume
129.18
ų
Cell a
5.7454
Å
Cell b
5.7454
Å
Cell c
4.5189
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
17.83 4.9756 44.1 (1,0,-1,0)
26.65 3.3452 100.0 (1,0,-1,1)
31.13 2.8727 44.2 (2,-1,-1,0)
36.10 2.4878 3.7 (2,-2,0,0)
36.10 2.4878 7.4 (2,0,-2,0)
39.90 2.2594 11.1 (0,0,0,2)
41.43 2.1794 44.8 (2,0,-2,1)
44.02 2.0573 8.3 (1,0,-1,2)
48.40 1.8806 6.3 (3,-1,-2,0)
51.46 1.7759 20.8 (2,-1,-1,2)
52.72 1.7363 19.2 (3,-1,-2,1)
52.72 1.7363 9.6 (2,1,-3,1)
54.89 1.6726 6.5 (2,0,-2,2)
55.40 1.6585 8.3 (3,0,-3,0)
64.46 1.4454 5.2 (3,-1,-2,2)
64.65 1.4417 7.7 (1,0,-1,3)
64.92 1.4363 7.7 (4,-2,-2,0)
67.92 1.3800 2.2 (4,-1,-3,0)
70.42 1.3370 7.9 (3,0,-3,2)
71.48 1.3198 3.8 (4,-3,-1,1)
71.48 1.3198 7.5 (4,-1,-3,1)
73.50 1.2885 7.8 (2,0,-2,3)
78.99 1.2121 5.7 (4,-2,-2,2)
78.99 1.2121 2.8 (2,2,-4,2)
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Energy Properties

Formation Energy/atom
0.68214
eV/atom
Energy/atom
-7.29141
eV/atom
Energy above Hull
0.6821
eV/atom
Uncorrected Energy
-3.2749
eV/atom
Volume/atom
16.15
ų
c/a Ratio
0.7865

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8369
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.014220
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
0.521
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaaebwpy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185216
Reference Citation

The crystal structure and related material properties of Li3Nb were obtained from the Materials Project database (MP-ID: mp-1185216, 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_Li3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74534636
_cell_length_b   5.74534636
_cell_length_c   4.51885700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000409
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Nb
_chemical_formula_sum   'Li6 Nb2'
_cell_volume   129.17891786
_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  0.16587900  0.33175700  0.25000000  1.0
  Li  Li1  1  0.66824300  0.83412100  0.25000000  1.0
  Li  Li2  1  0.16587900  0.83412100  0.25000000  1.0
  Li  Li3  1  0.83412100  0.66824300  0.75000000  1.0
  Li  Li4  1  0.33175700  0.16587900  0.75000000  1.0
  Li  Li5  1  0.83412100  0.16587900  0.75000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.75000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.25000000  1.0
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