Na2S
弹性数据 ELAMP-ID: mp-648 · Space group: Fm-3m (#225)
Basic Information
Formula
Na2S
MP-ID
mp-648
Elements
2
Sites
3
Density
1.8891
g/cm³
Volume
68.60
ų
Cell a
4.5950
Å
Cell b
4.5950
Å
Cell c
4.5950
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
Yes
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 |
|---|---|---|---|
| 23.72 | 3.7518 | 94.2 | (1,0,0) |
| 27.45 | 3.2492 | 9.1 | (1,1,0) |
| 39.21 | 2.2975 | 100.0 | (1,2,1) |
| 39.21 | 2.2975 | 100.0 | (1,0,-1) |
| 46.34 | 1.9593 | 9.3 | (1,2,0) |
| 46.34 | 1.9593 | 27.8 | (2,2,1) |
| 48.53 | 1.8759 | 1.5 | (2,2,2) |
| 56.66 | 1.6246 | 10.2 | (2,2,0) |
| 56.66 | 1.6246 | 20.5 | (2,0,2) |
| 62.28 | 1.4908 | 3.6 | (1,3,1) |
| 62.28 | 1.4908 | 10.7 | (3,2,2) |
| 64.08 | 1.4531 | 1.1 | (2,3,1) |
| 64.08 | 1.4531 | 2.1 | (2,1,-1) |
| 71.07 | 1.3265 | 14.4 | (1,3,0) |
| 71.07 | 1.3265 | 43.3 | (3,3,2) |
| 76.11 | 1.2506 | 1.3 | (0,3,0) |
| 76.11 | 1.2506 | 7.4 | (3,2,0) |
| 76.11 | 1.2506 | 2.0 | (0,2,3) |
| 84.30 | 1.1488 | 5.8 | (2,4,2) |
| 84.30 | 1.1488 | 2.9 | (2,-2,0) |
| 84.30 | 1.1488 | 8.7 | (2,0,-2) |
| 89.15 | 1.0984 | 1.9 | (2,4,1) |
| 89.15 | 1.0984 | 3.8 | (3,-1,1) |
| 89.15 | 1.0984 | 5.8 | (4,3,2) |
Energy Properties
Formation Energy/atom
-1.26924
eV/atom
Energy/atom
-6.32338
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.3234
eV/atom
Volume/atom
22.87
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
2.440
eV
Direct Gap
Yes
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
KVRH
28.189
GPa
GVRH
19.193
GPa
Young's Modulus E
46.928
GPa
Poisson Ratio ν
0.223
Pugh Ratio K/G
1.469
Vickers Hardness Est.
4.184
GPa
Ductility
Ductile
Anisotropy
0.000
Lame λ
15.394
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0000
Homogeneous Poisson ν
0.2230
Debye Temperature
369.9
K
Sound Velocity
3,527.6
m/s
Homogeneity
0.2230
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-648
Reference Citation
The crystal structure and related material properties of Na2S were obtained from the Materials Project database (MP-ID: mp-648, 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_Na2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59499800
_cell_length_b 4.59499879
_cell_length_c 4.59499800
_cell_angle_alpha 60.00000565
_cell_angle_beta 60.00000001
_cell_angle_gamma 60.00000149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2S
_chemical_formula_sum 'Na2 S1'
_cell_volume 68.60267970
_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 0.25000000 0.25000000 0.25000000 1.0
Na Na1 1 0.75000000 0.75000000 0.75000000 1.0
S S2 1 0.00000000 0.00000000 0.00000000 1.0
