RbNa3
Traditional Materials TRAMP-ID: mp-975109 · Space group: P6_3/mmc (#194)
Basic Information
Formula
RbNa3
MP-ID
mp-975109
Elements
2
Sites
8
Density
1.2477
g/cm³
Volume
411.06
ų
Cell a
8.6322
Å
Cell b
8.6322
Å
Cell c
6.3700
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 |
|---|---|---|---|
| 11.84 | 7.4757 | 9.3 | (1,0,-1,0) |
| 18.30 | 4.8485 | 83.2 | (1,0,-1,1) |
| 20.58 | 4.3161 | 38.6 | (2,-1,-1,0) |
| 23.81 | 3.7378 | 35.9 | (2,0,-2,0) |
| 27.67 | 3.2238 | 50.0 | (2,0,-2,1) |
| 27.67 | 3.2238 | 100.0 | (2,-2,0,1) |
| 28.01 | 3.1850 | 34.8 | (0,0,0,2) |
| 30.51 | 2.9301 | 2.1 | (1,0,-1,2) |
| 31.67 | 2.8255 | 12.0 | (3,-1,-2,0) |
| 31.67 | 2.8255 | 6.0 | (2,-3,1,0) |
| 34.73 | 2.5829 | 8.2 | (3,-1,-2,1) |
| 34.73 | 2.5829 | 8.2 | (2,-3,1,1) |
| 35.01 | 2.5628 | 19.8 | (2,-1,-1,2) |
| 36.04 | 2.4919 | 2.3 | (3,0,-3,0) |
| 36.04 | 2.4919 | 4.5 | (3,-3,0,0) |
| 37.08 | 2.4243 | 14.7 | (2,0,-2,2) |
| 37.08 | 2.4243 | 7.4 | (0,2,-2,2) |
| 38.80 | 2.3206 | 1.8 | (3,0,-3,1) |
| 38.80 | 2.3206 | 3.6 | (3,-3,0,1) |
| 41.86 | 2.1580 | 8.9 | (4,-2,-2,0) |
| 41.86 | 2.1580 | 17.8 | (2,2,-4,0) |
| 42.78 | 2.1137 | 7.7 | (3,-1,-2,2) |
| 42.78 | 2.1137 | 7.7 | (2,-3,1,2) |
| 43.66 | 2.0734 | 2.1 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
0.06631
eV/atom
Energy/atom
-1.18511
eV/atom
Energy above Hull
0.0663
eV/atom
Uncorrected Energy
-6.0943
eV/atom
Volume/atom
51.38
ų
c/a Ratio
0.7379
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0715
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 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
0.597
Family
Binary Alloy
Matrix Element
Na · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975109
Reference Citation
The crystal structure and related material properties of RbNa3 were obtained from the Materials Project database (MP-ID: mp-975109, 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_RbNa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.63217047
_cell_length_b 8.63216910
_cell_length_c 6.36998176
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999719
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbNa3
_chemical_formula_sum 'Rb2 Na6'
_cell_volume 411.06337184
_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
Rb Rb0 1 0.33333300 0.66666700 0.75000000 1.0
Rb Rb1 1 0.66666600 0.33333300 0.25000100 1.0
Na Na2 1 0.14303089 0.28606177 0.25000100 1.0
Na Na3 1 0.71393823 0.85696811 0.25000100 1.0
Na Na4 1 0.14302989 0.85696811 0.25000100 1.0
Na Na5 1 0.85696911 0.71393723 0.75000000 1.0
Na Na6 1 0.28606177 0.14303089 0.75000000 1.0
Na Na7 1 0.85696811 0.14303089 0.75000000 1.0
