Na2Cl
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-990084 · Space group: R-3m (#166)
Basic Information
Formula
Na2Cl
MP-ID
mp-990084
Elements
2
Sites
3
Density
1.4987
g/cm³
Volume
90.22
ų
Cell a
7.1022
Å
Cell b
7.1022
Å
Cell c
7.1022
Å
α Angle
32.16
°
β Angle
32.16
°
γ Angle
32.16
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 13.16 | 6.7291 | 55.6 | (1,1,1) |
| 26.49 | 3.3645 | 1.1 | (2,2,2) |
| 26.53 | 3.3601 | 10.2 | (0,0,1) |
| 26.53 | 3.3601 | 20.5 | (1,0,0) |
| 27.63 | 3.2286 | 1.0 | (1,1,0) |
| 27.63 | 3.2286 | 2.0 | (1,0,1) |
| 31.68 | 2.8241 | 100.0 | (2,1,1) |
| 34.44 | 2.6041 | 15.2 | (2,2,1) |
| 40.20 | 2.2430 | 3.3 | (3,3,3) |
| 41.00 | 2.2014 | 2.3 | (2,2,3) |
| 41.00 | 2.2014 | 4.6 | (3,2,2) |
| 44.69 | 2.0279 | 35.1 | (3,3,2) |
| 46.14 | 1.9674 | 21.2 | (1,0,-1) |
| 46.14 | 1.9674 | 10.6 | (1,-1,0) |
| 48.19 | 1.8883 | 5.8 | (2,1,0) |
| 48.19 | 1.8883 | 2.9 | (2,0,1) |
| 54.01 | 1.6978 | 1.1 | (1,1,-1) |
| 54.01 | 1.6978 | 2.1 | (1,-1,1) |
| 54.55 | 1.6823 | 6.1 | (4,4,4) |
| 57.00 | 1.6158 | 2.1 | (4,4,3) |
| 57.05 | 1.6143 | 5.2 | (2,2,0) |
| 57.05 | 1.6143 | 10.4 | (2,0,2) |
| 58.83 | 1.5698 | 1.7 | (3,1,1) |
| 62.83 | 1.4791 | 3.0 | (4,3,2) |
Energy Properties
Formation Energy/atom
-1.28947
eV/atom
Energy/atom
-2.80013
eV/atom
Energy above Hull
0.1105
eV/atom
Uncorrected Energy
-2.5955
eV/atom
Volume/atom
30.07
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
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
13.510
GPa
GVRH
6.628
GPa
Young's Modulus E
17.089
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.038
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.155
Lame λ
9.091
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.549
Family
Binary Alloy
Matrix Element
Na · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1550
Homogeneous Poisson ν
0.2890
Debye Temperature
271.6
K
Sound Velocity
2,345.8
m/s
Homogeneity
0.2890
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-990084
Reference Citation
The crystal structure and related material properties of Na2Cl were obtained from the Materials Project database (MP-ID: mp-990084, 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_Na2Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.10220388
_cell_length_b 7.10220388
_cell_length_c 7.10220438
_cell_angle_alpha 32.16376355
_cell_angle_beta 32.16376355
_cell_angle_gamma 32.16375826
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Cl
_chemical_formula_sum 'Na2 Cl1'
_cell_volume 90.22478761
_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 0.24892600 0.24892600 0.24892600 1.0
Na Na1 1 0.75107400 0.75107400 0.75107400 1.0
Cl Cl2 1 0.00000000 0.00000000 0.00000000 1.0
