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Li3Gd

Traditional Materials TRA

MP-ID: mp-1185269 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Gd
MP-ID
mp-1185269
Elements
2
Sites
8
Density
3.2883
g/cm³
Volume
179.85
ų
Cell a
6.4191
Å
Cell b
6.4191
Å
Cell c
5.0400
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
15.94 5.5591 39.2 (1,0,-1,0)
23.83 3.7339 100.0 (1,0,-1,1)
27.80 3.2096 45.1 (2,-1,-1,0)
32.20 2.7796 9.8 (2,0,-2,0)
35.63 2.5200 10.1 (0,0,0,2)
36.93 2.4340 40.7 (2,0,-2,1)
39.25 2.2952 2.8 (1,-1,0,2)
39.25 2.2952 5.7 (1,0,-1,2)
43.05 2.1011 5.1 (3,-1,-2,0)
43.05 2.1011 2.5 (2,1,-3,0)
45.78 1.9821 15.6 (2,-1,-1,2)
45.78 1.9821 7.8 (1,1,-2,2)
46.85 1.9394 31.6 (3,-1,-2,1)
48.78 1.8670 6.2 (2,0,-2,2)
49.17 1.8530 9.3 (3,0,-3,0)
57.07 1.6138 6.7 (3,-1,-2,2)
57.29 1.6082 9.1 (1,0,-1,3)
57.42 1.6048 5.0 (4,-2,-2,0)
57.42 1.6048 2.5 (2,2,-4,0)
60.00 1.5418 1.7 (4,-1,-3,0)
62.18 1.4929 3.1 (3,-3,0,2)
62.18 1.4929 6.2 (3,0,-3,2)
63.05 1.4744 9.3 (4,-1,-3,1)
63.05 1.4744 4.6 (3,1,-4,1)
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Energy Properties

Formation Energy/atom
0.16257
eV/atom
Energy/atom
-12.47671
eV/atom
Energy above Hull
0.1626
eV/atom
Uncorrected Energy
-4.7881
eV/atom
Volume/atom
22.48
ų
c/a Ratio
0.7852

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
16.5335
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.091930
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
0.613
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadcbky

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185269
Reference Citation

The crystal structure and related material properties of Li3Gd were obtained from the Materials Project database (MP-ID: mp-1185269, 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_Li3Gd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41909086
_cell_length_b   6.41909086
_cell_length_c   5.04003200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000884
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Gd
_chemical_formula_sum   'Li6 Gd2'
_cell_volume   179.85020311
_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  0.14962600  0.29925300  0.25000000  1.0
  Li  Li1  1  0.70074700  0.85037400  0.25000000  1.0
  Li  Li2  1  0.14962600  0.85037400  0.25000000  1.0
  Li  Li3  1  0.85037400  0.70074700  0.75000000  1.0
  Li  Li4  1  0.29925300  0.14962600  0.75000000  1.0
  Li  Li5  1  0.85037400  0.14962600  0.75000000  1.0
  Gd  Gd6  1  0.33333300  0.66666700  0.75000000  1.0
  Gd  Gd7  1  0.66666700  0.33333300  0.25000000  1.0
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