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KO2

Elasticity Data ELA

MP-ID: mp-21325 · Space group: C2/c (#15)

Basic Information

Formula
KO2
MP-ID
mp-21325
Elements
2
Sites
6
Density
2.0656
g/cm³
Volume
114.31
ų
Cell a
4.0711
Å
Cell b
5.1590
Å
Cell c
6.2645
Å
α Angle
81.55
°
β Angle
71.04
°
γ Angle
66.76
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.79 3.7401 5.3 (0,1,1)
24.30 3.6622 1.1 (0,1,-1)
24.90 3.5758 28.6 (1,0,0)
25.02 3.5584 100.0 (1,1,0)
30.18 2.9616 84.6 (0,0,2)
32.84 2.7273 18.7 (1,1,2)
33.13 2.7042 6.1 (1,0,2)
33.13 2.7042 6.1 (1,1,-1)
36.67 2.4508 62.2 (1,-1,0)
36.93 2.4341 4.3 (1,-1,1)
36.93 2.4341 4.3 (1,2,0)
37.97 2.3696 41.5 (0,2,0)
42.52 2.1263 2.0 (1,-1,-1)
43.21 2.0938 10.0 (1,-1,2)
43.21 2.0938 10.0 (1,2,-1)
44.51 2.0356 11.2 (2,1,1)
45.12 2.0093 1.6 (1,1,3)
45.49 1.9939 15.3 (1,0,3)
45.49 1.9939 15.3 (1,1,-2)
48.69 1.8700 10.4 (0,2,2)
49.64 1.8367 3.6 (0,1,3)
49.80 1.8311 19.5 (0,2,-2)
51.09 1.7879 9.5 (2,0,0)
51.35 1.7792 4.5 (2,0,2)
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Energy Properties

Formation Energy/atom
-0.94141
eV/atom
Energy/atom
-4.61717
eV/atom
Energy above Hull
0.0560
eV/atom
Uncorrected Energy
-6.8861
eV/atom
Volume/atom
19.05
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.155
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017500
μB/ų

Elastic Properties

KVRH
16.347
GPa
GVRH
9.297
GPa
Young's Modulus E
23.446
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.758
Vickers Hardness Est.
0.808
GPa
Ductility
Brittle
Anisotropy
2.424
Lame λ
10.149
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.4240
Homogeneous Poisson ν
0.2610
Homogeneity
0.2610

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-21325
Reference Citation

The crystal structure and related material properties of KO2 were obtained from the Materials Project database (MP-ID: mp-21325, 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_KO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07113792
_cell_length_b   5.15895653
_cell_length_c   6.26445138
_cell_angle_alpha   81.54955038
_cell_angle_beta   71.03807154
_cell_angle_gamma   66.76085713
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KO2
_chemical_formula_sum   'K2 O4'
_cell_volume   114.30920260
_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
  K  K0  1  0.50000000  0.50000000  0.50000000  1.0
  K  K1  1  -0.00000000  -0.00000000  0.00000000  1.0
  O  O2  1  0.08683498  0.04975500  0.54961219  1.0
  O  O3  1  0.18620217  0.45024500  0.95038781  1.0
  O  O4  1  0.81379783  0.54975500  0.04961219  1.0
  O  O5  1  0.91316502  0.95024500  0.45038781  1.0
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