LiYb3
Traditional Materials TRAMP-ID: mp-980190 · Space group: Fm-3m (#225)
Basic Information
Formula
LiYb3
MP-ID
mp-980190
Elements
2
Sites
4
Density
8.1135
g/cm³
Volume
107.67
ų
Cell a
5.3399
Å
Cell b
5.3399
Å
Cell c
5.3399
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.37 | 4.3600 | 23.6 | (1,1,1) |
| 23.56 | 3.7759 | 12.5 | (1,1,0) |
| 33.57 | 2.6699 | 100.0 | (2,1,1) |
| 39.58 | 2.2769 | 13.1 | (2,2,1) |
| 41.42 | 2.1800 | 3.9 | (2,2,2) |
| 48.20 | 1.8879 | 18.3 | (2,2,0) |
| 52.84 | 1.7325 | 5.7 | (3,2,2) |
| 54.33 | 1.6886 | 5.3 | (3,2,1) |
| 60.02 | 1.5415 | 38.2 | (3,3,2) |
| 64.07 | 1.4533 | 4.3 | (3,3,3) |
| 70.55 | 1.3350 | 11.8 | (4,2,2) |
| 74.31 | 1.2765 | 4.2 | (4,3,2) |
| 75.54 | 1.2586 | 2.5 | (4,1,1) |
| 80.43 | 1.1940 | 16.6 | (4,3,1) |
| 84.04 | 1.1516 | 1.5 | (4,1,0) |
| 85.24 | 1.1385 | 1.5 | (4,4,2) |
Energy Properties
Formation Energy/atom
0.18944
eV/atom
Energy/atom
-27.80427
eV/atom
Energy above Hull
0.1894
eV/atom
Uncorrected Energy
-27.8043
eV/atom
Volume/atom
26.92
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.595
Family
Binary Alloy
Matrix Element
Yb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980190
Reference Citation
The crystal structure and related material properties of LiYb3 were obtained from the Materials Project database (MP-ID: mp-980190, 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 5.33986659
_cell_length_b 5.33986659
_cell_length_c 5.33986659
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYb3
_chemical_formula_sum 'Li1 Yb3'
_cell_volume 107.66541629
_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 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.50000000 1.0
