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YCuO2

Elasticity Data ELA

MP-ID: mp-6972 · Space group: R-3m (#166)

Basic Information

Formula
YCuO2
MP-ID
mp-6972
Elements
3
Sites
4
Density
5.0014
g/cm³
Volume
61.24
ų
Cell a
6.0279
Å
Cell b
6.0279
Å
Cell c
6.0279
Å
α Angle
34.06
°
β Angle
34.06
°
γ Angle
34.06
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.62 5.6727 14.1 (1,1,1)
31.08 2.8775 50.0 (1,1,0)
31.08 2.8775 100.0 (1,0,1)
31.54 2.8364 32.4 (2,2,2)
36.18 2.4829 19.9 (1,1,2)
36.18 2.4829 39.7 (2,1,1)
39.62 2.2746 7.5 (2,2,1)
51.79 1.7653 28.7 (1,0,-1)
51.79 1.7653 14.4 (1,-1,0)
52.40 1.7462 24.3 (3,2,3)
52.40 1.7462 12.2 (3,3,2)
54.43 1.6856 1.6 (2,1,0)
61.64 1.5047 6.4 (0,0,2)
61.64 1.5047 12.7 (2,0,0)
61.91 1.4988 9.3 (2,1,3)
61.91 1.4988 18.5 (3,2,1)
62.45 1.4870 7.5 (3,3,4)
62.45 1.4870 15.1 (4,3,3)
64.80 1.4388 11.0 (2,2,0)
65.86 1.4182 4.5 (4,4,4)
76.77 1.2415 3.6 (2,2,4)
76.77 1.2415 7.1 (4,2,2)
84.63 1.1452 9.9 (2,1,-1)
84.63 1.1452 4.9 (2,-1,1)
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Energy Properties

Formation Energy/atom
-2.71180
eV/atom
Energy/atom
-7.83785
eV/atom
Energy above Hull
0.0011
eV/atom
Uncorrected Energy
-13.3920
eV/atom
Volume/atom
15.31
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
2.641
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
115.991
GPa
GVRH
32.461
GPa
Young's Modulus E
89.074
GPa
Poisson Ratio ν
0.372
Pugh Ratio K/G
3.573
Vickers Hardness Est.
0.452
GPa
Ductility
Brittle
Anisotropy
2.931
Lame λ
94.350
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
2.9310
Homogeneous Poisson ν
0.3720
Debye Temperature
366.9
K
Sound Velocity
2,872.9
m/s
Homogeneity
0.3720

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6972
Reference Citation

The crystal structure and related material properties of YCuO2 were obtained from the Materials Project database (MP-ID: mp-6972, 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_YCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02785920
_cell_length_b   6.02785920
_cell_length_c   6.02785957
_cell_angle_alpha   34.05872235
_cell_angle_beta   34.05872235
_cell_angle_gamma   34.05871901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCuO2
_chemical_formula_sum   'Y1 Cu1 O2'
_cell_volume   61.23989260
_cell_formula_units_Z   1
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
  Y  Y0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  -0.00000000  1.0
  O  O2  1  0.89355977  0.89355977  0.89355977  1.0
  O  O3  1  0.10644023  0.10644023  0.10644023  1.0
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