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GdYO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754480 · Space group: P6_3/mmc (#194)

Basic Information

Formula
GdYO2
MP-ID
mp-754480
Elements
3
Sites
8
Density
6.1711
g/cm³
Volume
149.69
ų
Cell a
3.6296
Å
Cell b
3.6296
Å
Cell c
13.1209
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
13.50 6.5605 7.8 (0,0,0,2)
27.19 3.2802 48.5 (0,0,0,4)
29.22 3.0568 100.0 (1,0,-1,1)
31.56 2.8347 62.6 (1,0,-1,2)
31.56 2.8347 31.3 (1,-1,0,2)
35.16 2.5525 20.5 (1,0,-1,3)
35.16 2.5525 10.2 (1,-1,0,3)
41.28 2.1868 2.8 (0,0,0,6)
45.00 2.0145 31.2 (1,0,-1,5)
50.28 1.8148 12.5 (1,1,-2,0)
50.28 1.8148 25.1 (2,-1,-1,0)
50.87 1.7951 31.9 (1,0,-1,6)
52.30 1.7491 2.3 (2,-1,-1,2)
56.07 1.6401 6.2 (0,0,0,8)
57.22 1.6099 14.0 (1,0,-1,7)
58.09 1.5880 11.7 (1,1,-2,4)
58.09 1.5880 23.5 (2,-1,-1,4)
59.21 1.5605 8.7 (2,0,-2,1)
59.21 1.5605 4.3 (2,-2,0,1)
60.58 1.5284 9.7 (2,0,-2,2)
60.58 1.5284 4.8 (2,-2,0,2)
62.83 1.4791 6.5 (2,0,-2,3)
67.01 1.3965 3.6 (2,-1,-1,6)
69.75 1.3483 5.4 (2,0,-2,5)
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Energy Properties

Formation Energy/atom
-3.19792
eV/atom
Energy/atom
-10.81821
eV/atom
Energy above Hull
0.0848
eV/atom
Uncorrected Energy
-10.4747
eV/atom
Volume/atom
18.71
ų
c/a Ratio
3.6150

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
14.0445
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.093820
μB/ų

Elastic Properties

KVRH
103.674
GPa
GVRH
48.284
GPa
Young's Modulus E
125.387
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.147
Vickers Hardness Est.
4.903
GPa
Ductility
Brittle
Anisotropy
0.334
Lame λ
71.485
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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
2.6423
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1150
smaller = more stable mixing
VEC
3.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.857
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.452
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3340
Homogeneous Poisson ν
0.2980
Debye Temperature
364.8
K
Sound Velocity
3,123.8
m/s
Homogeneity
0.2980

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754480
Reference Citation

The crystal structure and related material properties of GdYO2 were obtained from the Materials Project database (MP-ID: mp-754480, database version v2026.09.28).

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_GdYO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62955763
_cell_length_b   3.62955763
_cell_length_c   13.12093500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999317
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GdYO2
_chemical_formula_sum   'Gd2 Y2 O4'
_cell_volume   149.69346372
_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
  Gd  Gd0  1  0.33333300  0.66666700  0.25000000  1.0
  Gd  Gd1  1  0.66666700  0.33333300  0.75000000  1.0
  Y  Y2  1  0.00000000  0.00000000  0.00000000  1.0
  Y  Y3  1  0.00000000  0.00000000  0.50000000  1.0
  O  O4  1  0.33333300  0.66666700  0.08000600  1.0
  O  O5  1  0.33333300  0.66666700  0.41999400  1.0
  O  O6  1  0.66666700  0.33333300  0.91999400  1.0
  O  O7  1  0.66666700  0.33333300  0.58000600  1.0
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