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CuSiO3

Elasticity Data ELA

MP-ID: mp-16053 · Space group: Pmma (#51)

Basic Information

Formula
CuSiO3
MP-ID
mp-16053
Elements
3
Sites
10
Density
3.6798
g/cm³
Volume
126.02
ų
Cell a
2.8603
Å
Cell b
4.9182
Å
Cell c
8.9581
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
18.04 4.9182 18.7 (0,1,0)
19.82 4.4791 9.2 (0,0,2)
20.60 4.3112 18.8 (0,1,1)
26.92 3.3116 100.0 (0,1,2)
31.27 2.8603 1.5 (1,0,0)
35.16 2.5524 1.0 (0,1,3)
36.33 2.4725 14.6 (1,1,0)
36.54 2.4591 5.9 (0,2,0)
37.30 2.4107 16.6 (1,0,2)
37.74 2.3834 12.0 (1,1,1)
40.27 2.2395 10.7 (0,0,4)
41.73 2.1646 17.7 (1,1,2)
41.91 2.1556 5.5 (0,2,2)
44.45 2.0382 1.4 (0,1,4)
47.92 1.8983 2.2 (0,2,3)
48.84 1.8647 16.0 (1,2,0)
49.96 1.8256 2.0 (1,2,1)
51.85 1.7633 7.5 (1,0,4)
53.21 1.7215 10.2 (1,2,2)
55.35 1.6599 14.1 (1,1,4)
55.50 1.6558 9.6 (0,2,4)
56.10 1.6394 1.6 (0,3,0)
58.34 1.5816 5.1 (1,2,3)
60.10 1.5395 1.8 (0,3,2)
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Energy Properties

Formation Energy/atom
-2.24962
eV/atom
Energy/atom
-7.12330
eV/atom
Energy above Hull
0.0912
eV/atom
Uncorrected Energy
-6.7111
eV/atom
Volume/atom
12.60
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.112
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0112
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.015960
μB/ų

Elastic Properties

KVRH
31.454
GPa
GVRH
19.986
GPa
Young's Modulus E
49.478
GPa
Poisson Ratio ν
0.238
Pugh Ratio K/G
1.574
Vickers Hardness Est.
3.785
GPa
Ductility
Ductile
Anisotropy
23.030
Lame λ
18.130
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
23.0300
Homogeneous Poisson ν
0.2380
Debye Temperature
380.3
K
Sound Velocity
2,583.7
m/s
Homogeneity
0.2380

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-16053
Reference Citation

The crystal structure and related material properties of CuSiO3 were obtained from the Materials Project database (MP-ID: mp-16053, 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_CuSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86025300
_cell_length_b   4.91823600
_cell_length_c   8.95813900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiO3
_chemical_formula_sum   'Cu2 Si2 O6'
_cell_volume   126.01771806
_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
  Cu  Cu0  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.00000000  1.0
  Si  Si2  1  0.50000000  0.87785900  0.75000000  1.0
  Si  Si3  1  0.50000000  0.12214100  0.25000000  1.0
  O  O4  1  0.50000000  0.69565700  0.59725400  1.0
  O  O5  1  0.50000000  0.30434300  0.40274600  1.0
  O  O6  1  0.50000000  0.69565700  0.90274600  1.0
  O  O7  1  0.50000000  0.30434300  0.09725400  1.0
  O  O8  1  0.00000000  0.94523200  0.25000000  1.0
  O  O9  1  0.00000000  0.05476800  0.75000000  1.0
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