Navigation

HEAS Data Platform · Materials Science Database

Li3Sm

Traditional Materials TRA

MP-ID: mp-1185272 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Sm
MP-ID
mp-1185272
Elements
2
Sites
8
Density
2.9016
g/cm³
Volume
195.93
ų
Cell a
6.6748
Å
Cell b
6.6748
Å
Cell c
5.0781
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
15.33 5.7805 40.3 (1,0,-1,0)
23.32 3.8151 100.0 (1,0,-1,1)
26.71 3.3374 47.2 (2,-1,-1,0)
30.94 2.8903 3.5 (2,-2,0,0)
30.94 2.8903 6.9 (2,0,-2,0)
35.35 2.5390 9.8 (0,0,0,2)
35.75 2.5119 42.3 (2,0,-2,1)
38.74 2.3247 8.3 (1,0,-1,2)
41.32 2.1848 8.1 (3,-1,-2,0)
44.85 2.0207 23.4 (2,-1,-1,2)
45.18 2.0070 33.0 (3,-1,-2,1)
47.17 1.9268 9.9 (3,0,-3,0)
47.68 1.9075 6.3 (2,0,-2,2)
55.03 1.6687 8.0 (4,-2,-2,0)
55.49 1.6561 2.3 (3,-2,-1,2)
55.49 1.6561 4.6 (3,-1,-2,2)
56.66 1.6245 8.9 (1,0,-1,3)
57.48 1.6032 2.7 (4,-1,-3,0)
60.30 1.5349 9.5 (3,0,-3,2)
60.56 1.5288 14.9 (4,-1,-3,1)
63.71 1.4606 7.9 (2,0,-2,3)
67.12 1.3945 5.9 (4,-2,-2,2)
67.12 1.3945 2.9 (2,2,-4,2)
67.37 1.3899 2.2 (4,-4,0,1)
Get direct link

Energy Properties

Formation Energy/atom
0.20259
eV/atom
Energy/atom
-9.02067
eV/atom
Energy above Hull
0.2026
eV/atom
Uncorrected Energy
-2.4087
eV/atom
Volume/atom
24.49
ų
c/a Ratio
0.7608

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.0892
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005560
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
0.506
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaadasva

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185272
Reference Citation

The crystal structure and related material properties of Li3Sm were obtained from the Materials Project database (MP-ID: mp-1185272, 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_Li3Sm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67477053
_cell_length_b   6.67477053
_cell_length_c   5.07806400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sm
_chemical_formula_sum   'Li6 Sm2'
_cell_volume   195.93023469
_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  0.70308000  0.85154000  0.25000000  1.0
  Li  Li1  1  0.14846000  0.29692000  0.25000000  1.0
  Li  Li2  1  0.85154000  0.14846000  0.75000000  1.0
  Li  Li3  1  0.14846000  0.85154000  0.25000000  1.0
  Li  Li4  1  0.85154000  0.70308000  0.75000000  1.0
  Li  Li5  1  0.29692000  0.14846000  0.75000000  1.0
  Sm  Sm6  1  0.33333300  0.66666700  0.75000000  1.0
  Sm  Sm7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link