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Ag2IO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1183027 · Space group: P-1 (#2)

Basic Information

Formula
Ag2IO6
MP-ID
mp-1183027
Elements
3
Sites
9
Density
3.6796
g/cm³
Volume
197.95
ų
Cell a
9.3363
Å
Cell b
3.9743
Å
Cell c
8.3074
Å
α Angle
116.52
°
β Angle
134.13
°
γ Angle
71.77
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
13.21 6.7008 1.0 (1,0,0)
15.78 5.6169 100.0 (0,0,1)
20.09 4.4205 1.9 (2,0,-1)
22.56 3.9405 2.4 (1,1,-1)
24.65 3.6118 6.0 (2,0,-2)
25.10 3.5478 5.1 (1,0,-2)
26.45 3.3701 26.7 (2,1,-2)
26.56 3.3563 1.6 (1,0,1)
26.61 3.3504 2.0 (2,0,0)
26.91 3.3132 1.3 (1,1,-2)
27.66 3.2249 13.7 (2,1,-1)
28.45 3.1371 14.1 (1,-1,0)
30.77 2.9061 9.4 (3,0,-2)
31.86 2.8084 20.4 (0,0,2)
31.99 2.7981 15.3 (3,0,-1)
32.54 2.7515 13.6 (1,-1,-1)
32.85 2.7265 10.4 (1,-1,1)
33.94 2.6413 9.1 (2,1,-3)
36.56 2.4579 1.8 (2,0,-3)
36.80 2.4423 9.0 (2,1,0)
37.35 2.4079 5.7 (3,0,-3)
38.31 2.3493 2.8 (1,1,-3)
40.38 2.2336 8.4 (3,0,0)
40.47 2.2291 1.9 (4,1,-3)
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Energy Properties

Formation Energy/atom
-0.01008
eV/atom
Energy/atom
-4.10982
eV/atom
Energy above Hull
0.4981
eV/atom
Uncorrected Energy
-4.0025
eV/atom
Volume/atom
21.99
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8336
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.009260
μB/ų

Elastic Properties

Elastic data not available

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.526%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6293
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.405
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1183027
Reference Citation

The crystal structure and related material properties of Ag2IO6 were obtained from the Materials Project database (MP-ID: mp-1183027, 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_Ag2IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33626228
_cell_length_b   3.97429364
_cell_length_c   8.30735034
_cell_angle_alpha   116.52302342
_cell_angle_beta   134.13352172
_cell_angle_gamma   71.76505533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2IO6
_chemical_formula_sum   'Ag2 I1 O6'
_cell_volume   197.94843922
_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
  Ag  Ag0  1  0.65352000  0.66468500  0.02929500  1.0
  Ag  Ag1  1  0.34648000  0.33531500  0.97070500  1.0
  I  I2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.54927400  0.85481400  0.49661800  1.0
  O  O4  1  0.62386600  0.21723600  0.06230300  1.0
  O  O5  1  0.92802100  0.53966800  0.12302800  1.0
  O  O6  1  0.45072600  0.14518600  0.50338200  1.0
  O  O7  1  0.37613400  0.78276400  0.93769700  1.0
  O  O8  1  0.07197900  0.46033200  0.87697200  1.0
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