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Cu2CO5

Elasticity Data ELA

MP-ID: mp-1196187 · Space group: P2_1/c (#14)

Basic Information

Formula
Cu2CO5
MP-ID
mp-1196187
Elements
3
Sites
32
Density
4.2927
g/cm³
Volume
339.02
ų
Cell a
12.6769
Å
Cell b
2.9967
Å
Cell c
8.9648
Å
α Angle
84.54
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
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
12.13 7.2973 1.5 (1,0,1)
13.97 6.3385 100.0 (2,0,0)
17.16 5.1676 76.9 (2,0,1)
19.90 4.4621 7.1 (0,0,2)
23.29 3.8191 13.2 (3,0,1)
24.40 3.6487 67.8 (2,0,2)
28.16 3.1692 13.5 (4,0,0)
30.79 2.9038 1.0 (1,1,0)
30.88 2.8960 8.1 (1,0,3)
33.19 2.6991 13.8 (2,1,0)
33.27 2.6929 11.7 (2,0,3)
33.32 2.6890 12.0 (1,1,-1)
33.86 2.6474 1.1 (2,1,1)
34.54 2.5967 62.9 (0,1,2)
34.72 2.5838 78.2 (4,0,2)
35.28 2.5439 38.0 (1,1,2)
36.85 2.4389 5.4 (5,0,1)
36.88 2.4370 14.6 (3,1,0)
36.96 2.4324 7.3 (3,0,3)
37.43 2.4029 3.8 (2,1,2)
37.49 2.3988 3.3 (3,1,1)
37.84 2.3776 21.4 (0,1,-2)
38.52 2.3369 15.4 (1,1,-2)
39.06 2.3058 2.6 (3,1,-1)
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Energy Properties

Formation Energy/atom
-1.07553
eV/atom
Energy/atom
-6.34668
eV/atom
Energy above Hull
0.1264
eV/atom
Uncorrected Energy
-5.9173
eV/atom
Volume/atom
10.59
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.050
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
61.818
GPa
GVRH
28.883
GPa
Young's Modulus E
74.973
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.140
Vickers Hardness Est.
2.873
GPa
Ductility
Brittle
Anisotropy
1.462
Lame λ
42.563
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.125

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4620
Homogeneous Poisson ν
0.2980
Debye Temperature
456.7
K
Sound Velocity
2,896.6
m/s
Homogeneity
0.2980

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1196187
Reference Citation

The crystal structure and related material properties of Cu2CO5 were obtained from the Materials Project database (MP-ID: mp-1196187, 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_Cu2CO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.67693600
_cell_length_b   2.99668200
_cell_length_c   8.96475085
_cell_angle_alpha   84.54163924
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2CO5
_chemical_formula_sum   'Cu8 C4 O20'
_cell_volume   339.01540551
_cell_formula_units_Z   4
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
  Cu  Cu0  1  0.22177900  0.10328200  0.00323000  1.0
  Cu  Cu1  1  0.72177900  0.89671800  0.49677000  1.0
  Cu  Cu2  1  0.77822100  0.89671800  0.99677000  1.0
  Cu  Cu3  1  0.27822100  0.10328200  0.50323000  1.0
  Cu  Cu4  1  0.11826200  0.61232000  0.73420000  1.0
  Cu  Cu5  1  0.61826200  0.38768000  0.76580000  1.0
  Cu  Cu6  1  0.88173800  0.38768000  0.26580000  1.0
  Cu  Cu7  1  0.38173800  0.61232000  0.23420000  1.0
  C  C8  1  0.36926800  0.53750800  0.77438200  1.0
  C  C9  1  0.86926800  0.46249200  0.72561800  1.0
  C  C10  1  0.63073200  0.46249200  0.22561800  1.0
  C  C11  1  0.13073200  0.53750800  0.27438200  1.0
  O  O12  1  0.36876500  0.70891900  0.63475300  1.0
  O  O13  1  0.86876500  0.29108100  0.86524700  1.0
  O  O14  1  0.63123500  0.29108100  0.36524700  1.0
  O  O15  1  0.13123500  0.70891900  0.13475300  1.0
  O  O16  1  0.27819900  0.54266500  0.84720400  1.0
  O  O17  1  0.77819900  0.45733500  0.65279600  1.0
  O  O18  1  0.72180100  0.45733500  0.15279600  1.0
  O  O19  1  0.22180100  0.54266500  0.34720400  1.0
  O  O20  1  0.44996500  0.36172600  0.83506900  1.0
  O  O21  1  0.94996500  0.63827400  0.66493100  1.0
  O  O22  1  0.55003500  0.63827400  0.16493100  1.0
  O  O23  1  0.05003500  0.36172600  0.33506900  1.0
  O  O24  1  0.15163100  0.13205200  0.60818100  1.0
  O  O25  1  0.65163100  0.86794800  0.89181900  1.0
  O  O26  1  0.84836900  0.86794800  0.39181900  1.0
  O  O27  1  0.34836900  0.13205200  0.10818100  1.0
  O  O28  1  0.10428000  0.08641100  0.86840100  1.0
  O  O29  1  0.60428000  0.91358900  0.63159900  1.0
  O  O30  1  0.89572000  0.91358900  0.13159900  1.0
  O  O31  1  0.39572000  0.08641100  0.36840100  1.0
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