Basic Information
Formula
LiTm2Co
MP-ID
mp-867136
Elements
3
Sites
4
Density
8.8315
g/cm³
Volume
75.91
ų
Cell a
4.7527
Å
Cell b
4.7527
Å
Cell c
4.7527
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 22.92 | 3.8806 | 2.3 | (0,1,0) |
| 22.92 | 3.8806 | 4.5 | (1,0,0) |
| 22.92 | 3.8806 | 2.3 | (1,1,1) |
| 26.52 | 3.3607 | 100.0 | (1,1,0) |
| 37.86 | 2.3764 | 59.8 | (1,-1,0) |
| 37.86 | 2.3764 | 29.9 | (1,0,-1) |
| 37.86 | 2.3764 | 89.6 | (2,1,1) |
| 44.72 | 2.0266 | 1.1 | (1,1,-1) |
| 44.72 | 2.0266 | 2.2 | (2,1,0) |
| 44.72 | 2.0266 | 1.1 | (2,2,1) |
| 46.82 | 1.9403 | 7.4 | (0,2,0) |
| 46.82 | 1.9403 | 14.8 | (2,0,0) |
| 46.82 | 1.9403 | 7.4 | (2,2,2) |
| 54.62 | 1.6804 | 30.9 | (2,2,0) |
| 61.72 | 1.5030 | 13.2 | (2,-1,1) |
| 61.72 | 1.5030 | 6.6 | (2,1,-1) |
| 61.72 | 1.5030 | 19.8 | (3,2,1) |
| 68.37 | 1.3720 | 15.6 | (2,-1,-1) |
| 68.37 | 1.3720 | 31.3 | (3,1,0) |
| 68.37 | 1.3720 | 15.6 | (3,3,2) |
| 80.90 | 1.1882 | 6.5 | (2,-2,0) |
| 80.90 | 1.1882 | 3.3 | (2,0,-2) |
| 80.91 | 1.1882 | 3.3 | (2,4,2) |
| 80.91 | 1.1882 | 6.5 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.11286
eV/atom
Energy/atom
-4.61469
eV/atom
Energy above Hull
0.0104
eV/atom
Uncorrected Energy
-21.5147
eV/atom
Volume/atom
18.98
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.502
Family
Tm-rich Multi-Component
Matrix Element
Tm · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867136
Reference Citation
The crystal structure and related material properties of LiTm2Co were obtained from the Materials Project database (MP-ID: mp-867136, 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
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Raw CIF Data
# generated using pymatgen
data_LiTm2Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75272583
_cell_length_b 4.75272602
_cell_length_c 4.75272588
_cell_angle_alpha 60.00068036
_cell_angle_beta 60.00067622
_cell_angle_gamma 60.00068036
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTm2Co
_chemical_formula_sum 'Li1 Tm2 Co1'
_cell_volume 75.91367135
_cell_formula_units_Z 1
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 0.75000065 0.75000064 0.75000064 1.0
Tm Tm1 1 0.49999931 0.49999929 0.49999931 1.0
Tm Tm2 1 0.00000021 0.00000013 0.00000016 1.0
Co Co3 1 0.25000082 0.25000094 0.25000089 1.0
