Yb3Y
Traditional Materials TRAMP-ID: mp-980944 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Yb3Y
MP-ID
mp-980944
Elements
2
Sites
8
Density
8.2449
g/cm³
Volume
244.92
ų
Cell a
7.1581
Å
Cell b
7.1581
Å
Cell c
5.5193
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 |
|---|---|---|---|
| 14.29 | 6.1991 | 2.6 | (1,0,-1,0) |
| 21.56 | 4.1222 | 4.5 | (1,0,-1,1) |
| 24.88 | 3.5791 | 2.3 | (2,-1,-1,0) |
| 28.80 | 3.0996 | 16.0 | (2,0,-2,0) |
| 28.80 | 3.0996 | 8.0 | (2,-2,0,0) |
| 32.44 | 2.7597 | 23.5 | (0,0,0,2) |
| 33.15 | 2.7026 | 100.0 | (2,0,-2,1) |
| 41.31 | 2.1855 | 1.3 | (2,-1,-1,2) |
| 41.89 | 2.1568 | 2.2 | (3,-1,-2,1) |
| 43.93 | 2.0611 | 15.3 | (2,0,-2,2) |
| 51.04 | 1.7895 | 19.8 | (4,-2,-2,0) |
| 58.32 | 1.5821 | 19.9 | (2,0,-2,3) |
| 59.66 | 1.5498 | 3.1 | (4,0,-4,0) |
| 61.79 | 1.5015 | 22.3 | (4,-2,-2,2) |
| 62.22 | 1.4921 | 16.4 | (4,0,-4,1) |
| 67.93 | 1.3798 | 2.8 | (0,0,0,4) |
| 69.57 | 1.3513 | 2.6 | (4,0,-4,2) |
| 69.57 | 1.3513 | 1.3 | (4,-4,0,2) |
| 75.41 | 1.2606 | 3.1 | (2,0,-2,4) |
| 81.14 | 1.1853 | 7.7 | (4,0,-4,3) |
| 82.30 | 1.1715 | 1.7 | (6,-2,-4,0) |
| 84.55 | 1.1460 | 4.7 | (4,2,-6,1) |
| 84.55 | 1.1460 | 9.4 | (6,-2,-4,1) |
| 89.74 | 1.0927 | 8.4 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
0.00256
eV/atom
Energy/atom
-32.47287
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-32.4729
eV/atom
Volume/atom
30.61
ų
c/a Ratio
0.7711
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0148
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
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
0.720
Family
Binary Alloy
Matrix Element
Yb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980944
Reference Citation
The crystal structure and related material properties of Yb3Y were obtained from the Materials Project database (MP-ID: mp-980944, 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_Yb3Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15813922
_cell_length_b 7.15813922
_cell_length_c 5.51933739
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999511
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Y
_chemical_formula_sum 'Yb6 Y2'
_cell_volume 244.91640588
_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
Yb Yb0 1 0.16537725 0.33075549 0.25000000 1.0
Yb Yb1 1 0.66924451 0.83462275 0.25000000 1.0
Yb Yb2 1 0.16537725 0.83462275 0.25000000 1.0
Yb Yb3 1 0.83462275 0.66924451 0.75000000 1.0
Yb Yb4 1 0.33075549 0.16537725 0.75000000 1.0
Yb Yb5 1 0.83462275 0.16537725 0.75000000 1.0
Y Y6 1 0.33333300 0.66666700 0.75000000 1.0
Y Y7 1 0.66666700 0.33333300 0.25000000 1.0
