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DyHO2

Elasticity Data ELA

MP-ID: mp-755252 · Space group: P6_3/mmc (#194)

Basic Information

Formula
DyHO2
MP-ID
mp-755252
Elements
3
Sites
8
Density
6.5232
g/cm³
Volume
99.54
ų
Cell a
3.5298
Å
Cell b
3.5298
Å
Cell c
9.2244
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 21)
2θd (Å)Ihkl
19.24 4.6122 78.0 (0,0,0,2)
29.21 3.0569 64.8 (1,0,-1,0)
30.81 2.9017 2.6 (1,0,-1,1)
35.22 2.5481 100.0 (1,0,-1,2)
39.06 2.3061 8.4 (0,0,0,4)
41.66 2.1679 1.1 (1,0,-1,3)
49.51 1.8410 45.8 (1,0,-1,4)
51.80 1.7649 7.9 (1,1,-2,0)
51.80 1.7649 15.9 (2,-1,-1,0)
55.77 1.6484 27.9 (2,-1,-1,2)
60.19 1.5374 3.2 (0,0,0,6)
60.58 1.5285 8.9 (2,0,-2,0)
64.19 1.4509 17.6 (2,0,-2,2)
66.74 1.4016 11.5 (2,-1,-1,4)
68.29 1.3735 15.5 (1,0,-1,6)
74.47 1.2740 13.2 (2,0,-2,4)
83.37 1.1593 8.0 (2,-1,-1,6)
83.71 1.1554 2.5 (2,1,-3,0)
83.71 1.1554 5.0 (3,-1,-2,0)
83.92 1.1531 1.8 (0,0,0,8)
86.92 1.1208 15.8 (3,-1,-2,2)
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Energy Properties

Formation Energy/atom
-2.90983
eV/atom
Energy/atom
-7.38720
eV/atom
Energy above Hull
0.0733
eV/atom
Uncorrected Energy
-7.0437
eV/atom
Volume/atom
12.44
ų
c/a Ratio
2.6133

Electronic Properties

Metallic
Non-metal
Band Gap
4.164
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
136.012
GPa
GVRH
38.210
GPa
Young's Modulus E
104.815
GPa
Poisson Ratio ν
0.372
Pugh Ratio K/G
3.560
Vickers Hardness Est.
0.815
GPa
Ductility
Brittle
Anisotropy
7.284
Lame λ
110.539
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
7.2840
Homogeneous Poisson ν
0.3720
Homogeneity
0.3720

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755252
Reference Citation

The crystal structure and related material properties of DyHO2 were obtained from the Materials Project database (MP-ID: mp-755252, 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_DyHO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52983990
_cell_length_b   3.52983990
_cell_length_c   9.22438400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999819
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHO2
_chemical_formula_sum   'Dy2 H2 O4'
_cell_volume   99.53550635
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00000000  1.0
  Dy  Dy1  1  0.00000000  0.00000000  0.50000000  1.0
  H  H2  1  0.33333300  0.66666700  0.25000000  1.0
  H  H3  1  0.66666700  0.33333300  0.75000000  1.0
  O  O4  1  0.33333300  0.66666700  0.11709400  1.0
  O  O5  1  0.33333300  0.66666700  0.38290600  1.0
  O  O6  1  0.66666700  0.33333300  0.88290600  1.0
  O  O7  1  0.66666700  0.33333300  0.61709400  1.0
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