NaYb3
Traditional Materials TRAMP-ID: mp-980189 · Space group: Fm-3m (#225)
Basic Information
Formula
NaYb3
MP-ID
mp-980189
Elements
2
Sites
4
Density
7.5804
g/cm³
Volume
118.75
ų
Cell a
5.5172
Å
Cell b
5.5172
Å
Cell c
5.5172
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.71 | 4.5048 | 16.8 | (1,0,0) |
| 22.79 | 3.9013 | 8.9 | (1,1,0) |
| 32.46 | 2.7586 | 100.0 | (1,0,-1) |
| 38.26 | 2.3526 | 9.5 | (2,1,0) |
| 40.03 | 2.2524 | 2.8 | (2,0,0) |
| 46.56 | 1.9506 | 18.4 | (2,2,0) |
| 51.02 | 1.7900 | 4.3 | (3,2,2) |
| 52.45 | 1.7447 | 3.9 | (3,2,1) |
| 57.90 | 1.5927 | 38.6 | (3,3,2) |
| 61.78 | 1.5016 | 3.2 | (3,2,0) |
| 67.96 | 1.3793 | 11.9 | (2,0,-2) |
| 71.54 | 1.3189 | 3.2 | (4,2,1) |
| 72.72 | 1.3004 | 1.9 | (4,1,1) |
| 77.35 | 1.2337 | 16.5 | (4,3,1) |
| 80.77 | 1.1899 | 1.2 | (4,1,0) |
| 81.90 | 1.1763 | 1.1 | (4,2,0) |
| 86.40 | 1.1262 | 4.2 | (4,0,0) |
| 89.76 | 1.0926 | 1.9 | (5,3,3) |
Energy Properties
Formation Energy/atom
0.34891
eV/atom
Energy/atom
-27.93917
eV/atom
Energy above Hull
0.3489
eV/atom
Uncorrected Energy
-27.9392
eV/atom
Volume/atom
29.69
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
0.441
Family
Binary Alloy
Matrix Element
Yb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980189
Reference Citation
The crystal structure and related material properties of NaYb3 were obtained from the Materials Project database (MP-ID: mp-980189, 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_NaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51721903
_cell_length_b 5.51721903
_cell_length_c 5.51721903
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaYb3
_chemical_formula_sum 'Na1 Yb3'
_cell_volume 118.75329783
_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
Na Na0 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
