Navigation

HEAS Data Platform · Materials Science Database

Y2CuO4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754364 · Space group: I4/mmm (#139)

Basic Information

Formula
Y2CuO4
MP-ID
mp-754364
Elements
3
Sites
7
Density
5.7108
g/cm³
Volume
88.79
ų
Cell a
6.4942
Å
Cell b
6.4942
Å
Cell c
6.4942
Å
α Angle
145.20
°
β Angle
145.20
°
γ Angle
50.04
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 22)
2θd (Å)Ihkl
24.13 3.6886 4.7 (1,0,0)
32.44 2.7603 100.0 (2,1,-1)
32.60 2.7466 27.7 (0,0,1)
45.03 2.0131 2.3 (3,2,-2)
45.16 2.0078 11.7 (2,2,-1)
46.28 1.9616 7.6 (3,3,-3)
46.77 1.9422 28.5 (1,-1,1)
53.31 1.7185 1.0 (1,0,1)
57.76 1.5963 15.2 (3,3,-2)
58.07 1.5884 35.6 (2,1,0)
59.95 1.5430 2.7 (4,3,-3)
63.20 1.4712 1.5 (4,4,-4)
66.95 1.3977 1.2 (3,2,-1)
67.92 1.3801 9.1 (4,2,-2)
68.30 1.3733 8.2 (0,0,2)
76.93 1.2394 4.5 (5,4,-4)
77.66 1.2295 7.3 (3,0,0)
77.75 1.2283 5.0 (1,-1,2)
79.30 1.2081 2.4 (4,3,-2)
82.20 1.1727 2.5 (5,3,-3)
85.70 1.1335 2.9 (3,1,0)
86.51 1.1250 4.6 (3,3,-1)
Get direct link

Energy Properties

Formation Energy/atom
-3.04242
eV/atom
Energy/atom
-8.31517
eV/atom
Energy above Hull
0.0511
eV/atom
Uncorrected Energy
-7.9226
eV/atom
Volume/atom
12.68
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0065
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų

Elastic Properties

KVRH
144.406
GPa
GVRH
57.572
GPa
Young's Modulus E
152.456
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.508
Vickers Hardness Est.
4.303
GPa
Ductility
Brittle
Anisotropy
3.535
Lame λ
106.025
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
1.6355
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.232%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0085
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.592
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.528
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.5350
Homogeneous Poisson ν
0.3240
Debye Temperature
491.1
K
Sound Velocity
3,557.5
m/s
Homogeneity
0.3240

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754364
Reference Citation

The crystal structure and related material properties of Y2CuO4 were obtained from the Materials Project database (MP-ID: mp-754364, 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_Y2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49422028
_cell_length_b   6.49422028
_cell_length_c   6.49422028
_cell_angle_alpha   145.19775843
_cell_angle_beta   145.19775843
_cell_angle_gamma   50.03991717
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2CuO4
_chemical_formula_sum   'Y2 Cu1 O4'
_cell_volume   88.78942793
_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  0.34810800  0.34810800  0.00000000  1.0
  Y  Y1  1  0.65189200  0.65189200  0.00000000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.75000000  0.25000000  0.50000000  1.0
  O  O5  1  0.00000000  0.50000000  0.50000000  1.0
  O  O6  1  0.25000000  0.75000000  0.50000000  1.0
Get direct link