LiYb3
Traditional Materials TRAMP-ID: mp-1185470 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiYb3
MP-ID
mp-1185470
Elements
2
Sites
8
Density
7.8252
g/cm³
Volume
223.26
ų
Cell a
6.7729
Å
Cell b
6.7729
Å
Cell c
5.6201
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 |
|---|---|---|---|
| 15.10 | 5.8655 | 16.6 | (1,0,-1,0) |
| 21.90 | 4.0580 | 50.1 | (1,0,-1,1) |
| 26.32 | 3.3864 | 20.5 | (2,-1,-1,0) |
| 30.48 | 2.9327 | 23.1 | (2,0,-2,0) |
| 30.48 | 2.9327 | 11.5 | (2,-2,0,0) |
| 31.85 | 2.8100 | 41.2 | (0,0,0,2) |
| 34.50 | 2.6000 | 100.0 | (2,0,-2,1) |
| 34.50 | 2.6000 | 50.0 | (2,-2,0,1) |
| 35.42 | 2.5342 | 4.2 | (1,0,-1,2) |
| 40.70 | 2.2169 | 4.1 | (3,-1,-2,0) |
| 41.77 | 2.1625 | 12.1 | (2,-1,-1,2) |
| 43.90 | 2.0623 | 14.6 | (3,-1,-2,1) |
| 44.66 | 2.0290 | 24.5 | (2,0,-2,2) |
| 46.44 | 1.9552 | 3.0 | (3,0,-3,0) |
| 46.44 | 1.9552 | 1.5 | (3,-3,0,0) |
| 51.19 | 1.7846 | 3.5 | (1,0,-1,3) |
| 51.19 | 1.7846 | 1.8 | (1,-1,0,3) |
| 52.58 | 1.7405 | 3.9 | (3,-1,-2,2) |
| 54.17 | 1.6932 | 27.9 | (4,-2,-2,0) |
| 56.57 | 1.6268 | 1.1 | (4,-1,-3,0) |
| 57.42 | 1.6049 | 4.8 | (3,0,-3,2) |
| 58.46 | 1.5788 | 22.2 | (2,0,-2,3) |
| 58.46 | 1.5788 | 11.1 | (2,-2,0,3) |
| 59.12 | 1.5626 | 6.8 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
0.16893
eV/atom
Energy/atom
-27.82478
eV/atom
Energy above Hull
0.1689
eV/atom
Uncorrected Energy
-27.8248
eV/atom
Volume/atom
27.91
ų
c/a Ratio
0.8298
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.1172
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.013960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 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
0.609
Family
Binary Alloy
Matrix Element
Yb · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185470
Reference Citation
The crystal structure and related material properties of LiYb3 were obtained from the Materials Project database (MP-ID: mp-1185470, 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_LiYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77287683
_cell_length_b 6.77287683
_cell_length_c 5.62006825
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999513
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb3
_chemical_formula_sum 'Li2 Yb6'
_cell_volume 223.26394643
_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 0.33333300 0.66666700 0.75000000 1.0
Li Li1 1 0.66666700 0.33333300 0.25000000 1.0
Yb Yb2 1 0.83203643 0.16796357 0.75000000 1.0
Yb Yb3 1 0.33592615 0.16796357 0.75000000 1.0
Yb Yb4 1 0.83203643 0.66407385 0.75000000 1.0
Yb Yb5 1 0.16796357 0.83203643 0.25000000 1.0
Yb Yb6 1 0.66407385 0.83203643 0.25000000 1.0
Yb Yb7 1 0.16796357 0.33592615 0.25000000 1.0
