Li3Nb

Traditional Materials TRA

MP-ID: mp-976263 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Nb

MP-ID

mp-976263

Elements

Sites

Density

2.6799

g/cm³

Volume

70.47

Å³

Cell a

5.4015

Cell b

5.4015

Cell c

5.4015

α Angle

137.74

β Angle

137.74

γ Angle

61.30

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.10	4.6469	47.1	(1,1,-1)
24.79	3.5917	100.0	(1,0,-1)
32.52	2.7537	24.5	(1,-1,0)
37.08	2.4244	34.0	(2,1,-2)
37.98	2.3690	47.8	(2,0,-1)
38.76	2.3234	11.3	(2,2,-2)
46.65	1.9471	13.2	(1,-1,1)
50.84	1.7958	13.4	(2,0,-2)
51.46	1.7758	13.0	(3,1,-2)
53.53	1.7118	23.0	(2,-1,-1)
54.72	1.6775	10.7	(3,2,-3)
59.70	1.5490	2.0	(3,3,-3)
61.04	1.5181	15.3	(3,0,-2)
62.21	1.4924	10.9	(3,1,-3)
68.10	1.3768	4.1	(2,-2,0)
69.65	1.3500	7.7	(3,3,-4)
71.46	1.3201	4.7	(3,-1,-1)
73.69	1.2856	4.3	(2,-1,-2)
74.69	1.2709	8.3	(4,1,-3)
75.68	1.2567	4.0	(4,3,-4)
77.51	1.2315	3.7	(2,-2,1)
78.99	1.2122	3.6	(4,2,-4)
80.17	1.1972	3.4	(3,0,-3)
80.73	1.1904	10.0	(3,-1,-2)

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Energy Properties

Formation Energy/atom

0.70395

eV/atom

Energy/atom

-7.26960

eV/atom

Energy above Hull

0.7040

eV/atom

Uncorrected Energy

-3.2531

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2818

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032380

μB/Å³

Elastic Properties

K_VRH

31.347

GPa

G_VRH

26.561

GPa

Young's Modulus E

62.134

GPa

Poisson Ratio ν

0.170

Pugh Ratio K/G

1.180

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-2.979

Lame λ

13.640

GPa

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

Score

0.521

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdomd aaaefkzg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976263

Reference Citation

The crystal structure and related material properties of Li3Nb were obtained from the Materials Project database (MP-ID: mp-976263, 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

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Raw CIF Data

# generated using pymatgen
data_Li3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40146464
_cell_length_b   5.40146464
_cell_length_c   5.40146464
_cell_angle_alpha   137.74059914
_cell_angle_beta   137.74059914
_cell_angle_gamma   61.30051609
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Nb
_chemical_formula_sum   'Li3 Nb1'
_cell_volume   70.47017442
_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  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.00000000  1.0

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