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NaCuO2

Elasticity Data ELA

MP-ID: mp-754718 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NaCuO2
MP-ID
mp-754718
Elements
3
Sites
8
Density
3.4128
g/cm³
Volume
115.35
ų
Cell a
5.9748
Å
Cell b
5.9748
Å
Cell c
7.1047
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
152.95
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
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
15.25 5.8090 5.8 (1,-1,0)
19.74 4.4971 100.0 (1,-1,1)
25.07 3.5523 68.6 (0,0,2)
29.47 3.0306 7.6 (1,-1,2)
30.78 2.9045 16.6 (2,-2,0)
33.33 2.6885 9.3 (2,-2,1)
35.37 2.5381 27.4 (1,0,1)
39.77 2.2663 13.9 (2,-1,0)
40.10 2.2486 14.2 (2,-2,2)
41.16 2.1930 24.0 (1,-1,3)
41.84 2.1592 21.0 (2,-1,1)
41.86 2.1583 6.1 (1,0,2)
47.59 1.9106 21.0 (2,-1,2)
49.67 1.8354 3.8 (2,-2,3)
51.16 1.7854 9.8 (1,0,3)
51.45 1.7762 1.4 (0,0,4)
52.83 1.7328 33.1 (3,-2,1)
53.93 1.7002 2.5 (3,-3,2)
53.98 1.6985 1.3 (1,-1,4)
56.18 1.6374 7.4 (2,-1,3)
61.16 1.5153 2.8 (2,-2,4)
61.90 1.4991 3.4 (3,-3,3)
62.47 1.4867 8.4 (1,0,4)
64.12 1.4523 1.2 (4,-4,0)
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Energy Properties

Formation Energy/atom
-1.26342
eV/atom
Energy/atom
-5.09763
eV/atom
Energy above Hull
0.0991
eV/atom
Uncorrected Energy
-4.7541
eV/atom
Volume/atom
14.42
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.793
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
59.984
GPa
GVRH
20.992
GPa
Young's Modulus E
56.397
GPa
Poisson Ratio ν
0.343
Pugh Ratio K/G
2.857
Vickers Hardness Est.
0.475
GPa
Ductility
Brittle
Anisotropy
2.847
Lame λ
45.989
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.8470
Homogeneous Poisson ν
0.3430
Debye Temperature
378.4
K
Sound Velocity
2,785.9
m/s
Homogeneity
0.3430

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754718
Reference Citation

The crystal structure and related material properties of NaCuO2 were obtained from the Materials Project database (MP-ID: mp-754718, 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_NaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97476555
_cell_length_b   5.97476555
_cell_length_c   7.10464800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.94728048
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuO2
_chemical_formula_sum   'Na2 Cu2 O4'
_cell_volume   115.34916350
_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  0.39193900  0.60806100  0.38648200  1.0
  Na  Na1  1  0.60806100  0.39193900  0.88648200  1.0
  Cu  Cu2  1  0.85476200  0.14523800  0.98595300  1.0
  Cu  Cu3  1  0.14523800  0.85476200  0.48595300  1.0
  O  O4  1  0.44735300  0.55264700  0.07097000  1.0
  O  O5  1  0.26310300  0.73689700  0.90340700  1.0
  O  O6  1  0.73689700  0.26310300  0.40340700  1.0
  O  O7  1  0.55264700  0.44735300  0.57097000  1.0
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