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Na2CuAs

Elasticity Data ELA

MP-ID: mp-15685 · Space group: Cmcm (#63)

Basic Information

Formula
Na2CuAs
MP-ID
mp-15685
Elements
3
Sites
8
Density
3.7231
g/cm³
Volume
164.53
ų
Cell a
5.2647
Å
Cell b
5.6501
Å
Cell c
5.6501
Å
α Angle
101.78
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.02 5.5311 52.9 (0,1,0)
20.26 4.3840 100.0 (0,1,-1)
23.33 3.8134 71.4 (1,1,0)
24.98 3.5642 1.5 (0,1,1)
30.28 2.9515 4.8 (1,1,1)
33.13 2.7042 33.7 (0,2,-1)
34.06 2.6324 6.3 (2,0,0)
36.71 2.4483 12.7 (1,2,0)
37.39 2.4055 39.4 (1,2,-1)
37.39 2.4055 39.4 (1,1,-2)
37.85 2.3769 48.3 (2,1,0)
39.28 2.2934 34.7 (0,2,1)
39.95 2.2568 1.0 (2,1,-1)
41.18 2.1920 19.3 (0,2,-2)
42.70 2.1175 50.0 (2,1,1)
43.02 2.1026 26.3 (1,2,1)
47.70 1.9067 54.8 (2,2,0)
48.25 1.8863 6.7 (2,2,-1)
49.43 1.8437 1.7 (0,3,0)
49.43 1.8437 1.7 (0,0,3)
51.26 1.7821 5.5 (0,2,2)
51.96 1.7598 2.4 (1,3,-1)
52.60 1.7401 3.3 (1,3,0)
52.60 1.7401 3.3 (1,0,3)
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Energy Properties

Formation Energy/atom
-0.46945
eV/atom
Energy/atom
-8.64012
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.6401
eV/atom
Volume/atom
20.57
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.654
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
31.898
GPa
GVRH
18.430
GPa
Young's Modulus E
46.361
GPa
Poisson Ratio ν
0.258
Pugh Ratio K/G
1.731
Vickers Hardness Est.
2.789
GPa
Ductility
Ductile
Anisotropy
1.422
Lame λ
19.611
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
1.4220
Homogeneous Poisson ν
0.2580
Debye Temperature
319.5
K
Sound Velocity
2,472.3
m/s
Homogeneity
0.2580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-15685
Reference Citation

The crystal structure and related material properties of Na2CuAs were obtained from the Materials Project database (MP-ID: mp-15685, 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_Na2CuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26473690
_cell_length_b   5.65008250
_cell_length_c   5.65008191
_cell_angle_alpha   101.77724596
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CuAs
_chemical_formula_sum   'Na4 Cu2 As2'
_cell_volume   164.53036534
_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  0.25000000  0.02872372  0.67968926  1.0
  Na  Na1  1  0.75000000  0.97127628  0.32031074  1.0
  Na  Na2  1  0.75000000  0.32031074  0.97127628  1.0
  Na  Na3  1  0.25000000  0.67968926  0.02872372  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu5  1  -0.00000000  0.50000000  0.50000000  1.0
  As  As6  1  0.25000000  0.23175157  0.23175157  1.0
  As  As7  1  0.75000000  0.76824843  0.76824843  1.0
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