La3Yb
Traditional Materials TRAMP-ID: mp-1185226 · Space group: P6_3/mmc (#194)
Basic Information
Formula
La3Yb
MP-ID
mp-1185226
Elements
2
Sites
8
Density
6.7563
g/cm³
Volume
289.90
ų
Cell a
7.5345
Å
Cell b
7.5345
Å
Cell c
5.8967
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 |
|---|---|---|---|
| 13.57 | 6.5251 | 1.2 | (1,0,-1,0) |
| 27.34 | 3.2625 | 23.7 | (2,0,-2,0) |
| 30.32 | 2.9483 | 24.3 | (0,0,0,2) |
| 31.33 | 2.8547 | 100.0 | (2,0,-2,1) |
| 41.27 | 2.1875 | 15.7 | (2,0,-2,2) |
| 48.32 | 1.8836 | 6.6 | (2,2,-4,0) |
| 48.32 | 1.8836 | 13.2 | (4,-2,-2,0) |
| 54.50 | 1.6836 | 20.9 | (2,0,-2,3) |
| 56.41 | 1.6313 | 3.1 | (4,0,-4,0) |
| 58.11 | 1.5873 | 7.6 | (2,2,-4,2) |
| 58.11 | 1.5873 | 15.2 | (4,-2,-2,2) |
| 58.73 | 1.5722 | 11.0 | (4,0,-4,1) |
| 58.73 | 1.5722 | 5.5 | (4,-4,0,1) |
| 63.06 | 1.4742 | 3.0 | (0,0,0,4) |
| 65.38 | 1.4274 | 4.0 | (4,0,-4,2) |
| 70.04 | 1.3434 | 2.2 | (2,0,-2,4) |
| 70.04 | 1.3434 | 1.1 | (2,-2,0,4) |
| 75.78 | 1.2553 | 7.8 | (4,0,-4,3) |
| 77.39 | 1.2331 | 1.6 | (6,-2,-4,0) |
| 79.39 | 1.2070 | 13.6 | (6,-2,-4,1) |
| 83.22 | 1.1609 | 2.7 | (2,2,-4,4) |
| 83.22 | 1.1609 | 5.5 | (4,-2,-2,4) |
| 85.32 | 1.1376 | 3.8 | (6,-2,-4,2) |
| 88.07 | 1.1091 | 5.5 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.02535
eV/atom
Energy/atom
-31.41558
eV/atom
Energy above Hull
0.0254
eV/atom
Uncorrected Energy
-31.4156
eV/atom
Volume/atom
36.24
ų
c/a Ratio
0.7826
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7044
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002430
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 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
0.624
Family
Binary Alloy
Matrix Element
La · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185226
Reference Citation
The crystal structure and related material properties of La3Yb were obtained from the Materials Project database (MP-ID: mp-1185226, 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_La3Yb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53449270
_cell_length_b 7.53449270
_cell_length_c 5.89668130
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999557
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Yb
_chemical_formula_sum 'La6 Yb2'
_cell_volume 289.89874766
_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
La La0 1 0.17099138 0.34198177 0.25000000 1.0
La La1 1 0.65801823 0.82900862 0.25000000 1.0
La La2 1 0.17099138 0.82900862 0.25000000 1.0
La La3 1 0.82900862 0.65801823 0.75000000 1.0
La La4 1 0.34198177 0.17099138 0.75000000 1.0
La La5 1 0.82900862 0.17099138 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
