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Li3Np

Traditional Materials TRA

MP-ID: mp-1185256 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Np
MP-ID
mp-1185256
Elements
2
Sites
8
Density
4.7228
g/cm³
Volume
181.30
ų
Cell a
6.4933
Å
Cell b
6.4933
Å
Cell c
4.9652
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
15.76 5.6234 13.6 (1,-1,0,0)
15.76 5.6234 27.2 (1,0,-1,0)
23.91 3.7220 100.0 (1,0,-1,1)
27.47 3.2467 47.3 (2,-1,-1,0)
31.83 2.8117 9.6 (2,0,-2,0)
36.18 2.4826 9.2 (0,0,0,2)
36.73 2.4466 39.5 (2,0,-2,1)
39.69 2.2711 8.7 (1,0,-1,2)
42.53 2.1254 8.1 (3,-1,-2,0)
46.02 1.9721 24.2 (2,-1,-1,2)
46.48 1.9540 22.9 (3,-1,-2,1)
46.48 1.9540 11.5 (2,1,-3,1)
48.57 1.8745 3.4 (3,-3,0,0)
48.57 1.8745 6.8 (3,0,-3,0)
48.94 1.8610 2.0 (2,-2,0,2)
48.94 1.8610 4.0 (2,0,-2,2)
56.71 1.6233 5.1 (4,-2,-2,0)
56.71 1.6233 2.6 (2,2,-4,0)
57.04 1.6146 4.6 (3,-1,-2,2)
57.04 1.6146 2.3 (2,1,-3,2)
58.10 1.5877 9.3 (1,0,-1,3)
59.25 1.5597 1.9 (4,-1,-3,0)
62.04 1.4960 3.3 (3,-3,0,2)
62.04 1.4960 6.7 (3,0,-3,2)
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Energy Properties

Formation Energy/atom
0.67285
eV/atom
Energy/atom
-21.87323
eV/atom
Energy above Hull
0.6729
eV/atom
Uncorrected Energy
-3.9958
eV/atom
Volume/atom
22.66
ų
c/a Ratio
0.7647

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
12.7176
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.070150
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
0.441
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadcaal

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185256
Reference Citation

The crystal structure and related material properties of Li3Np were obtained from the Materials Project database (MP-ID: mp-1185256, 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_Li3Np
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49332886
_cell_length_b   6.49332886
_cell_length_c   4.96521700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Np
_chemical_formula_sum   'Li6 Np2'
_cell_volume   181.30242983
_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  0.14763200  0.29526400  0.25000000  1.0
  Li  Li1  1  0.70473600  0.85236800  0.25000000  1.0
  Li  Li2  1  0.14763200  0.85236800  0.25000000  1.0
  Li  Li3  1  0.85236800  0.70473600  0.75000000  1.0
  Li  Li4  1  0.29526400  0.14763200  0.75000000  1.0
  Li  Li5  1  0.85236800  0.14763200  0.75000000  1.0
  Np  Np6  1  0.33333300  0.66666700  0.75000000  1.0
  Np  Np7  1  0.66666700  0.33333300  0.25000000  1.0
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