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HEAS Data Platform · Materials Science Database

Na3AlAs2

Elasticity Data ELA

MP-ID: mp-8543 · Space group: Ibam (#72)

Basic Information

Formula
Na3AlAs2
MP-ID
mp-8543
Elements
3
Sites
12
Density
2.8258
g/cm³
Volume
288.87
ų
Cell a
6.1578
Å
Cell b
6.9284
Å
Cell c
8.2052
Å
α Angle
114.97
°
β Angle
112.04
°
γ Angle
90.00
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.08 6.7709 55.1 (0,0,1)
14.36 6.1680 58.5 (0,1,-1)
23.37 3.8065 100.0 (1,-1,1)
23.37 3.8065 100.0 (1,1,0)
23.52 3.7821 8.0 (0,1,-2)
25.72 3.4642 38.1 (0,2,-1)
26.33 3.3855 18.3 (0,0,2)
28.95 3.0840 8.6 (0,2,-2)
29.00 3.0789 54.1 (2,0,-1)
30.33 2.9469 2.5 (1,2,-2)
31.93 2.8027 3.9 (2,0,0)
31.93 2.8027 3.9 (2,0,-2)
32.50 2.7548 11.8 (2,-1,0)
32.84 2.7272 98.9 (1,-1,2)
35.78 2.5096 24.7 (1,-2,2)
35.78 2.5096 24.7 (1,2,0)
37.13 2.4212 30.4 (0,2,-3)
37.13 2.4212 30.4 (0,2,1)
37.67 2.3877 6.3 (2,-1,1)
39.14 2.3013 93.4 (2,2,-2)
39.57 2.2778 66.2 (2,0,1)
39.59 2.2766 12.4 (0,3,-2)
39.59 2.2766 12.4 (0,3,-1)
41.44 2.1789 9.7 (2,2,-1)
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Energy Properties

Formation Energy/atom
-0.66386
eV/atom
Energy/atom
-8.47048
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.4705
eV/atom
Volume/atom
24.07
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.847
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

KVRH
23.337
GPa
GVRH
12.749
GPa
Young's Modulus E
32.355
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.830
Vickers Hardness Est.
1.370
GPa
Ductility
Brittle
Anisotropy
1.067
Lame λ
14.838
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0670
Homogeneous Poisson ν
0.2690
Debye Temperature
333.3
K
Sound Velocity
2,363.4
m/s
Homogeneity
0.2690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8543
Reference Citation

The crystal structure and related material properties of Na3AlAs2 were obtained from the Materials Project database (MP-ID: mp-8543, 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_Na3AlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15777552
_cell_length_b   6.92836949
_cell_length_c   8.20520843
_cell_angle_alpha   114.97315493
_cell_angle_beta   112.03888158
_cell_angle_gamma   89.99999748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3AlAs2
_chemical_formula_sum   'Na6 Al2 As4'
_cell_volume   288.86994956
_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  0.31059140  0.62463867  0.62118280  1.0
  Na  Na1  1  0.68940860  0.37536133  0.37881720  1.0
  Na  Na2  1  0.18940860  0.00345587  0.37881720  1.0
  Na  Na3  1  0.81059140  0.99654413  0.62118280  1.0
  Na  Na4  1  0.25000000  0.50000000  -0.00000000  1.0
  Na  Na5  1  0.75000000  0.50000000  -0.00000000  1.0
  Al  Al6  1  0.75000000  0.00000000  -0.00000000  1.0
  Al  Al7  1  0.25000000  0.00000000  -0.00000000  1.0
  As  As8  1  0.89649313  0.69453375  0.79298727  1.0
  As  As9  1  0.10350687  0.30546625  0.20701273  1.0
  As  As10  1  0.60350687  0.90154749  0.20701273  1.0
  As  As11  1  0.39649313  0.09845251  0.79298727  1.0
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