LiTm3
Traditional Materials TRAMP-ID: mp-975649 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiTm3
MP-ID
mp-975649
Elements
2
Sites
8
Density
7.5810
g/cm³
Volume
225.06
ų
Cell a
6.9017
Å
Cell b
6.9017
Å
Cell c
5.4558
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.82 | 5.9771 | 11.1 | (1,0,-1,0) |
| 22.06 | 4.0295 | 32.3 | (1,0,-1,1) |
| 25.82 | 3.4509 | 9.4 | (2,-1,-1,0) |
| 25.82 | 3.4509 | 4.7 | (1,1,-2,0) |
| 29.90 | 2.9885 | 7.9 | (2,-2,0,0) |
| 29.90 | 2.9885 | 15.8 | (2,0,-2,0) |
| 32.83 | 2.7279 | 24.8 | (0,0,0,2) |
| 34.21 | 2.6211 | 100.0 | (2,0,-2,1) |
| 36.20 | 2.4816 | 2.6 | (1,0,-1,2) |
| 39.91 | 2.2591 | 1.9 | (3,-1,-2,0) |
| 42.23 | 2.1400 | 7.7 | (2,-1,-1,2) |
| 43.35 | 2.0873 | 9.8 | (3,-1,-2,1) |
| 44.99 | 2.0148 | 15.6 | (2,0,-2,2) |
| 45.53 | 1.9924 | 1.0 | (3,-3,0,0) |
| 45.53 | 1.9924 | 2.1 | (3,0,-3,0) |
| 52.60 | 1.7399 | 2.6 | (3,-1,-2,2) |
| 52.60 | 1.7398 | 3.2 | (1,0,-1,3) |
| 53.08 | 1.7254 | 12.9 | (4,-2,-2,0) |
| 53.08 | 1.7254 | 6.4 | (2,2,-4,0) |
| 57.26 | 1.6089 | 3.2 | (3,0,-3,2) |
| 58.16 | 1.5861 | 4.7 | (4,-1,-3,1) |
| 59.50 | 1.5536 | 6.9 | (2,-2,0,3) |
| 59.50 | 1.5536 | 13.7 | (2,0,-2,3) |
| 62.12 | 1.4943 | 1.0 | (4,-4,0,0) |
Energy Properties
Formation Energy/atom
0.18166
eV/atom
Energy/atom
-26.75581
eV/atom
Energy above Hull
0.1817
eV/atom
Uncorrected Energy
-3.6525
eV/atom
Volume/atom
28.13
ų
c/a Ratio
0.7905
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1115
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.004940
μB/ų
Elastic Properties
KVRH
36.414
GPa
GVRH
-6.950
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-5.239
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-7.052
Lame λ
41.047
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 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
0.600
Family
Binary Alloy
Matrix Element
Tm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975649
Reference Citation
The crystal structure and related material properties of LiTm3 were obtained from the Materials Project database (MP-ID: mp-975649, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LiTm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90171876
_cell_length_b 6.90171876
_cell_length_c 5.45575600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000732
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm3
_chemical_formula_sum 'Li2 Tm6'
_cell_volume 225.06090214
_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 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Tm Tm2 1 0.83186200 0.16813800 0.75000000 1.0
Tm Tm3 1 0.33627600 0.16813800 0.75000000 1.0
Tm Tm4 1 0.83186200 0.66372400 0.75000000 1.0
Tm Tm5 1 0.16813800 0.83186200 0.25000000 1.0
Tm Tm6 1 0.66372400 0.83186200 0.25000000 1.0
Tm Tm7 1 0.16813800 0.33627600 0.25000000 1.0
