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Zn(HO)2

Elasticity Data ELA

MP-ID: mp-625487 · Space group: P-3m1 (#164)

Basic Information

Formula
Zn(HO)2
MP-ID
mp-625487
Elements
3
Sites
5
Density
4.0230
g/cm³
Volume
41.04
ų
Cell a
3.2393
Å
Cell b
3.2393
Å
Cell c
4.5160
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal 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 15)
2θd (Å)Ihkl
19.66 4.5160 77.6 (0,0,0,1)
31.90 2.8053 37.8 (1,0,-1,0)
37.75 2.3830 100.0 (1,0,-1,1)
39.93 2.2580 4.3 (0,0,0,2)
51.99 1.7590 47.2 (1,0,-1,2)
56.85 1.6197 25.1 (2,-1,-1,0)
60.75 1.5246 21.2 (2,-1,-1,1)
61.61 1.5053 2.4 (0,0,0,3)
66.68 1.4027 4.9 (2,0,-2,0)
70.27 1.3395 13.6 (2,0,-2,1)
71.07 1.3264 14.8 (1,0,-1,3)
71.71 1.3161 5.3 (2,-1,-1,2)
80.63 1.1915 11.4 (2,0,-2,2)
86.13 1.1290 2.0 (0,0,0,4)
88.72 1.1026 5.3 (2,-1,-1,3)
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Energy Properties

Formation Energy/atom
-1.40267
eV/atom
Energy/atom
-4.99187
eV/atom
Energy above Hull
0.0837
eV/atom
Uncorrected Energy
-4.7171
eV/atom
Volume/atom
8.21
ų
c/a Ratio
1.3941

Electronic Properties

Metallic
Non-metal
Band Gap
2.433
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
54.605
GPa
GVRH
29.387
GPa
Young's Modulus E
74.751
GPa
Poisson Ratio ν
0.272
Pugh Ratio K/G
1.858
Vickers Hardness Est.
4.000
GPa
Ductility
Brittle
Anisotropy
1.366
Lame λ
35.014
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3660
Homogeneous Poisson ν
0.2720
Debye Temperature
510.5
K
Sound Velocity
3,008.4
m/s
Homogeneity
0.2720

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-625487
Reference Citation

The crystal structure and related material properties of Zn(HO)2 were obtained from the Materials Project database (MP-ID: mp-625487, 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_Zn(HO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23932188
_cell_length_b   3.23932188
_cell_length_c   4.51599900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn(HO)2
_chemical_formula_sum   'Zn1 H2 O2'
_cell_volume   41.03861427
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  H  H1  1  0.66666700  0.33333300  0.55167500  1.0
  H  H2  1  0.33333300  0.66666700  0.44832500  1.0
  O  O3  1  0.66666700  0.33333300  0.76780600  1.0
  O  O4  1  0.33333300  0.66666700  0.23219400  1.0
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