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Li3Tm

Traditional Materials TRA

MP-ID: mp-1185283 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Tm
MP-ID
mp-1185283
Elements
2
Sites
8
Density
3.4612
g/cm³
Volume
182.08
ų
Cell a
6.4746
Å
Cell b
6.4746
Å
Cell c
5.0154
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
15.81 5.6071 40.7 (1,0,-1,0)
23.80 3.7382 100.0 (1,0,-1,1)
27.55 3.2373 30.7 (2,-1,-1,0)
27.55 3.2373 15.4 (1,1,-2,0)
31.92 2.8036 9.9 (2,0,-2,0)
35.81 2.5077 9.8 (0,0,0,2)
36.72 2.4472 41.0 (2,0,-2,1)
39.36 2.2892 8.7 (1,0,-1,2)
42.66 2.1193 7.7 (3,-1,-2,0)
45.77 1.9825 23.5 (2,-1,-1,2)
46.52 1.9522 21.9 (3,-1,-2,1)
46.52 1.9522 11.0 (2,1,-3,1)
48.72 1.8691 6.2 (2,0,-2,2)
48.72 1.8690 3.2 (3,-3,0,0)
48.72 1.8690 6.5 (3,0,-3,0)
56.88 1.6187 4.4 (3,-1,-2,2)
56.88 1.6187 2.2 (2,1,-3,2)
56.89 1.6186 7.7 (4,-2,-2,0)
57.53 1.6021 9.1 (1,0,-1,3)
59.44 1.5551 1.8 (4,-1,-3,0)
61.92 1.4986 3.2 (3,-3,0,2)
61.92 1.4986 6.4 (3,0,-3,2)
62.53 1.4854 14.3 (4,-1,-3,1)
64.95 1.4359 7.8 (2,0,-2,3)
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Energy Properties

Formation Energy/atom
0.21346
eV/atom
Energy/atom
-10.35683
eV/atom
Energy above Hull
0.2135
eV/atom
Uncorrected Energy
-2.3372
eV/atom
Volume/atom
22.76
ų
c/a Ratio
0.7746

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0320
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000180
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
0.499
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaaeaggj

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185283
Reference Citation

The crystal structure and related material properties of Li3Tm were obtained from the Materials Project database (MP-ID: mp-1185283, 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_Li3Tm
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47455466
_cell_length_b   6.47455466
_cell_length_c   5.01537100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Tm
_chemical_formula_sum   'Li6 Tm2'
_cell_volume   182.07632103
_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  0.15399300  0.30798500  0.25000000  1.0
  Li  Li1  1  0.69201500  0.84600700  0.25000000  1.0
  Li  Li2  1  0.15399300  0.84600700  0.25000000  1.0
  Li  Li3  1  0.84600700  0.69201500  0.75000000  1.0
  Li  Li4  1  0.30798500  0.15399300  0.75000000  1.0
  Li  Li5  1  0.84600700  0.15399300  0.75000000  1.0
  Tm  Tm6  1  0.33333300  0.66666700  0.75000000  1.0
  Tm  Tm7  1  0.66666700  0.33333300  0.25000000  1.0
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