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Na3As

Elasticity Data ELA

MP-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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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