Na3As
弹性数据 ELAMP-ID: mp-1136 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Na3As
MP-ID
mp-1136
Elements
2
Sites
8
Density
2.4376
g/cm³
Volume
196.04
ų
Cell a
5.0270
Å
Cell b
5.0270
Å
Cell c
8.9578
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 |
|---|---|---|---|
| 19.82 | 4.4789 | 38.1 | (0,0,0,2) |
| 20.40 | 4.3535 | 9.3 | (1,0,-1,0) |
| 20.40 | 4.3535 | 18.5 | (1,-1,0,0) |
| 22.71 | 3.9156 | 20.4 | (1,0,-1,1) |
| 22.71 | 3.9156 | 40.8 | (1,-1,0,1) |
| 35.72 | 2.5135 | 100.0 | (2,-1,-1,0) |
| 36.49 | 2.4624 | 99.0 | (1,0,-1,3) |
| 40.27 | 2.2395 | 6.8 | (0,0,0,4) |
| 41.18 | 2.1919 | 33.8 | (2,-1,-1,2) |
| 41.48 | 2.1768 | 1.4 | (2,0,-2,0) |
| 41.48 | 2.1768 | 2.9 | (2,-2,0,0) |
| 42.75 | 2.1152 | 3.8 | (2,0,-2,1) |
| 42.75 | 2.1152 | 7.7 | (2,-2,0,1) |
| 51.99 | 1.7590 | 11.5 | (2,0,-2,3) |
| 51.99 | 1.7590 | 22.9 | (2,-2,0,3) |
| 54.91 | 1.6721 | 16.1 | (2,-1,-1,4) |
| 55.46 | 1.6568 | 4.6 | (1,0,-1,5) |
| 55.88 | 1.6455 | 2.4 | (3,-1,-2,0) |
| 55.88 | 1.6455 | 1.2 | (2,-3,1,0) |
| 56.89 | 1.6184 | 6.7 | (3,-1,-2,1) |
| 56.89 | 1.6184 | 3.3 | (2,-3,1,1) |
| 62.18 | 1.4930 | 6.1 | (0,0,0,6) |
| 64.18 | 1.4512 | 5.5 | (3,0,-3,0) |
| 64.18 | 1.4512 | 11.0 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-0.55248
eV/atom
Energy/atom
-6.90250
eV/atom
Energy above Hull
0.0005
eV/atom
Uncorrected Energy
-6.9025
eV/atom
Volume/atom
24.51
ų
c/a Ratio
1.7819
Electronic Properties
Metallic
Non-metal
Band Gap
0.093
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
22.238
GPa
GVRH
13.902
GPa
Young's Modulus E
34.514
GPa
Poisson Ratio ν
0.241
Pugh Ratio K/G
1.600
Vickers Hardness Est.
2.383
GPa
Ductility
Ductile
Anisotropy
0.529
Lame λ
12.970
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5290
Homogeneous Poisson ν
0.2410
Debye Temperature
346.8
K
Sound Velocity
2,648.6
m/s
Homogeneity
0.2410
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1136
Reference Citation
The crystal structure and related material properties of Na3As were obtained from the Materials Project database (MP-ID: mp-1136, 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_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02701600
_cell_length_b 5.02701501
_cell_length_c 8.95782500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999333
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3As
_chemical_formula_sum 'Na6 As2'
_cell_volume 196.04405843
_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
Na Na0 1 0.33333300 0.66666700 0.91954500 1.0
Na Na1 1 0.66666700 0.33333300 0.41954500 1.0
Na Na2 1 0.00000000 0.00000000 0.25000000 1.0
Na Na3 1 0.00000000 0.00000000 0.75000000 1.0
Na Na4 1 0.33333300 0.66666700 0.58045500 1.0
Na Na5 1 0.66666700 0.33333300 0.08045500 1.0
As As6 1 0.66666700 0.33333300 0.75000000 1.0
As As7 1 0.33333300 0.66666700 0.25000000 1.0
