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Li3Fe

Traditional Materials TRA

MP-ID: mp-1185215 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Fe
MP-ID
mp-1185215
Elements
2
Sites
8
Density
2.0750
g/cm³
Volume
122.71
ų
Cell a
5.5744
Å
Cell b
5.5744
Å
Cell c
4.5599
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
18.38 4.8276 45.6 (1,0,-1,0)
26.90 3.3149 100.0 (1,0,-1,1)
32.11 2.7872 42.4 (2,-1,-1,0)
37.25 2.4138 13.2 (2,0,-2,0)
39.53 2.2800 14.8 (0,0,0,2)
42.37 2.1333 54.0 (2,0,-2,1)
43.92 2.0616 3.0 (1,-1,0,2)
43.92 2.0616 5.9 (1,0,-1,2)
49.99 1.8246 1.7 (3,-2,-1,0)
49.99 1.8246 3.3 (3,-1,-2,0)
51.81 1.7647 19.9 (2,-1,-1,2)
54.14 1.6941 8.9 (3,-2,-1,1)
54.14 1.6941 17.8 (3,-1,-2,1)
55.44 1.6575 7.8 (2,0,-2,2)
57.25 1.6092 2.4 (3,-3,0,0)
57.25 1.6092 4.7 (3,0,-3,0)
64.25 1.4498 7.1 (1,0,-1,3)
65.52 1.4246 2.7 (3,-1,-2,2)
65.52 1.4246 1.4 (2,1,-3,2)
67.17 1.3936 5.5 (4,-2,-2,0)
67.17 1.3936 2.7 (2,2,-4,0)
70.31 1.3389 1.3 (4,-1,-3,0)
71.80 1.3147 2.2 (3,-3,0,2)
71.80 1.3147 4.5 (3,0,-3,2)
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Energy Properties

Formation Energy/atom
0.40566
eV/atom
Energy/atom
-3.14353
eV/atom
Energy above Hull
0.4057
eV/atom
Uncorrected Energy
-3.1435
eV/atom
Volume/atom
15.34
ų
c/a Ratio
0.8180

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.7933
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.039060
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)
aaadyqxo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185215
Reference Citation

The crystal structure and related material properties of Li3Fe were obtained from the Materials Project database (MP-ID: mp-1185215, 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_Li3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57437444
_cell_length_b   5.57437444
_cell_length_c   4.55990200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000520
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe
_chemical_formula_sum   'Li6 Fe2'
_cell_volume   122.70955833
_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  0.17290900  0.34581900  0.25000000  1.0
  Li  Li1  1  0.65418100  0.82709100  0.25000000  1.0
  Li  Li2  1  0.17290900  0.82709100  0.25000000  1.0
  Li  Li3  1  0.82709100  0.65418100  0.75000000  1.0
  Li  Li4  1  0.34581900  0.17290900  0.75000000  1.0
  Li  Li5  1  0.82709100  0.17290900  0.75000000  1.0
  Fe  Fe6  1  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe7  1  0.66666700  0.33333300  0.25000000  1.0
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