CsNa2
传统材料 TRAMP-ID: mp-1095650 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CsNa2
MP-ID
mp-1095650
Elements
2
Sites
12
Density
1.7002
g/cm³
Volume
698.83
ų
Cell a
7.8515
Å
Cell b
7.8515
Å
Cell c
13.0900
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 |
|---|---|---|---|
| 13.02 | 6.7996 | 33.0 | (1,0,-1,0) |
| 13.53 | 6.5450 | 22.3 | (0,0,0,2) |
| 14.68 | 6.0341 | 25.9 | (1,0,-1,1) |
| 18.82 | 4.7155 | 23.4 | (1,0,-1,2) |
| 22.65 | 3.9257 | 76.8 | (2,-1,-1,0) |
| 24.24 | 3.6723 | 100.0 | (1,0,-1,3) |
| 26.21 | 3.3998 | 16.0 | (2,0,-2,0) |
| 26.48 | 3.3666 | 84.8 | (2,-1,-1,2) |
| 27.10 | 3.2906 | 32.7 | (2,0,-2,1) |
| 27.25 | 3.2725 | 2.5 | (0,0,0,4) |
| 29.61 | 3.0170 | 1.1 | (2,0,-2,2) |
| 30.31 | 2.9488 | 1.5 | (1,0,-1,4) |
| 33.41 | 2.6818 | 17.1 | (2,0,-2,3) |
| 34.91 | 2.5700 | 6.8 | (3,-1,-2,0) |
| 35.60 | 2.5219 | 5.5 | (3,-1,-2,1) |
| 36.79 | 2.4432 | 22.7 | (1,0,-1,5) |
| 37.60 | 2.3922 | 7.1 | (3,-1,-2,2) |
| 39.77 | 2.2665 | 11.5 | (3,0,-3,0) |
| 39.77 | 2.2665 | 5.8 | (3,-3,0,0) |
| 40.75 | 2.2144 | 50.6 | (3,-1,-2,3) |
| 41.39 | 2.1817 | 4.0 | (0,0,0,6) |
| 42.19 | 2.1417 | 23.6 | (3,0,-3,2) |
| 43.57 | 2.0774 | 4.0 | (1,0,-1,6) |
| 43.64 | 2.0743 | 29.1 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.01365
eV/atom
Energy/atom
-10.73195
eV/atom
Energy above Hull
0.0137
eV/atom
Uncorrected Energy
-10.7320
eV/atom
Volume/atom
58.24
ų
c/a Ratio
1.6672
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.613
Family
Binary Alloy
Matrix Element
Na · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095650
Reference Citation
The crystal structure and related material properties of CsNa2 were obtained from the Materials Project database (MP-ID: mp-1095650, 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_CsNa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85146013
_cell_length_b 7.85146013
_cell_length_c 13.09002421
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999994
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNa2
_chemical_formula_sum 'Cs4 Na8'
_cell_volume 698.83064511
_cell_formula_units_Z 4
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
Cs Cs0 1 0.33333300 0.66666700 0.43794700 1.0
Cs Cs1 1 0.66666700 0.33333300 0.56205300 1.0
Cs Cs2 1 0.66666700 0.33333300 0.93794700 1.0
Cs Cs3 1 0.33333300 0.66666700 0.06205300 1.0
Na Na4 1 -0.00000000 0.00000000 0.50000000 1.0
Na Na5 1 -0.00000000 0.00000000 0.00000000 1.0
Na Na6 1 0.83613546 0.16386454 0.25000000 1.0
Na Na7 1 0.83613546 0.67227093 0.25000000 1.0
Na Na8 1 0.32772907 0.16386454 0.25000000 1.0
Na Na9 1 0.16386454 0.83613546 0.75000000 1.0
Na Na10 1 0.16386454 0.32772907 0.75000000 1.0
Na Na11 1 0.67227093 0.83613546 0.75000000 1.0
