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Li3Sc

Traditional Materials TRA

MP-ID: mp-1185268 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Sc
MP-ID
mp-1185268
Elements
2
Sites
8
Density
1.3170
g/cm³
Volume
165.88
ų
Cell a
6.2315
Å
Cell b
6.2315
Å
Cell c
4.9327
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
16.43 5.3966 40.5 (1,0,-1,0)
24.45 3.6409 100.0 (1,0,-1,1)
28.65 3.1157 43.0 (2,-1,-1,0)
33.20 2.6983 16.2 (2,0,-2,0)
36.43 2.4663 16.6 (0,0,0,2)
38.01 2.3673 65.6 (2,0,-2,1)
40.20 2.2432 7.5 (1,0,-1,2)
44.41 2.0397 6.6 (3,-1,-2,0)
46.99 1.9338 19.4 (2,-1,-1,2)
48.28 1.8849 25.4 (3,-1,-2,1)
50.11 1.8205 9.4 (2,0,-2,2)
50.75 1.7989 5.0 (3,0,-3,0)
50.75 1.7989 2.5 (3,-3,0,0)
58.70 1.5728 7.1 (1,0,-1,3)
58.74 1.5718 5.3 (3,-1,-2,2)
59.32 1.5579 10.8 (4,-2,-2,0)
62.00 1.4968 1.8 (4,-1,-3,0)
64.07 1.4534 4.6 (3,0,-3,2)
64.07 1.4534 2.3 (3,-3,0,2)
65.13 1.4323 10.1 (4,-1,-3,1)
66.60 1.4041 11.1 (2,0,-2,3)
69.70 1.3492 1.6 (4,0,-4,0)
71.65 1.3171 11.6 (4,-2,-2,2)
72.66 1.3014 8.3 (4,0,-4,1)
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Energy Properties

Formation Energy/atom
0.22210
eV/atom
Energy/atom
-4.41755
eV/atom
Energy above Hull
0.2221
eV/atom
Uncorrected Energy
-2.7927
eV/atom
Volume/atom
20.73
ų
c/a Ratio
0.7916

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.3036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001830
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
0.573
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaaealuj

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185268
Reference Citation

The crystal structure and related material properties of Li3Sc were obtained from the Materials Project database (MP-ID: mp-1185268, 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_Li3Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23145583
_cell_length_b   6.23145583
_cell_length_c   4.93266600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sc
_chemical_formula_sum   'Li6 Sc2'
_cell_volume   165.87899328
_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  0.16087100  0.32174100  0.25000000  1.0
  Li  Li1  1  0.67825900  0.83912900  0.25000000  1.0
  Li  Li2  1  0.16087100  0.83912900  0.25000000  1.0
  Li  Li3  1  0.83912900  0.67825900  0.75000000  1.0
  Li  Li4  1  0.32174100  0.16087100  0.75000000  1.0
  Li  Li5  1  0.83912900  0.16087100  0.75000000  1.0
  Sc  Sc6  1  0.33333300  0.66666700  0.75000000  1.0
  Sc  Sc7  1  0.66666700  0.33333300  0.25000000  1.0
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