Navigation

HEAS Data Platform · Materials Science Database

Li3Yb

Traditional Materials TRA

MP-ID: mp-1185296 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Li3Yb
MP-ID
mp-1185296
Elements
2
Sites
8
Density
3.5630
g/cm³
Volume
180.70
ų
Cell a
6.4432
Å
Cell b
6.4432
Å
Cell c
5.0260
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
15.88 5.5800 40.9 (1,0,-1,0)
23.83 3.7345 100.0 (1,0,-1,1)
27.69 3.2216 45.7 (2,-1,-1,0)
32.08 2.7900 9.9 (2,0,-2,0)
35.73 2.5130 9.9 (0,0,0,2)
36.85 2.4394 40.8 (2,0,-2,1)
39.32 2.2914 8.8 (1,0,-1,2)
42.88 2.1090 7.5 (3,-1,-2,0)
45.79 1.9815 23.6 (2,-1,-1,2)
46.71 1.9448 32.8 (3,-1,-2,1)
48.77 1.8672 6.2 (2,0,-2,2)
48.97 1.8600 9.7 (3,0,-3,0)
57.01 1.6155 6.5 (3,-1,-2,2)
57.19 1.6108 7.7 (4,-2,-2,0)
57.43 1.6046 9.1 (1,0,-1,3)
59.75 1.5476 2.6 (4,-1,-3,0)
62.08 1.4950 9.5 (3,0,-3,2)
62.83 1.4791 14.1 (4,-1,-3,1)
64.92 1.4363 7.9 (2,0,-2,3)
67.10 1.3950 1.2 (4,0,-4,0)
69.29 1.3561 8.6 (4,-2,-2,2)
69.99 1.3442 6.3 (4,0,-4,1)
71.61 1.3178 3.1 (4,-1,-3,2)
71.98 1.3118 9.2 (3,-1,-2,3)
Get direct link

Energy Properties

Formation Energy/atom
0.21817
eV/atom
Energy/atom
-10.70421
eV/atom
Energy above Hull
0.2182
eV/atom
Uncorrected Energy
-10.7042
eV/atom
Volume/atom
22.59
ų
c/a Ratio
0.7801

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0097
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
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
0.496
Family
Binary Alloy
Matrix Element
Li · 0.750

Related Tasks

Related computation task IDs (1)
aaahbaid

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1185296
Reference Citation

The crystal structure and related material properties of Li3Yb were obtained from the Materials Project database (MP-ID: mp-1185296, 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_Li3Yb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44319096
_cell_length_b   6.44319096
_cell_length_c   5.02603857
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Yb
_chemical_formula_sum   'Li6 Yb2'
_cell_volume   180.70012267
_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  0.15690865  0.31381731  0.25000000  1.0
  Li  Li1  1  0.68618269  0.84309135  0.25000000  1.0
  Li  Li2  1  0.15690865  0.84309135  0.25000000  1.0
  Li  Li3  1  0.84309135  0.68618269  0.75000000  1.0
  Li  Li4  1  0.31381731  0.15690865  0.75000000  1.0
  Li  Li5  1  0.84309135  0.15690865  0.75000000  1.0
  Yb  Yb6  1  0.33333300  0.66666700  0.75000000  1.0
  Yb  Yb7  1  0.66666700  0.33333300  0.25000000  1.0
Get direct link