AgO2F

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-997101 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

AgO2F

MP-ID

mp-997101

Elements

Sites

Density

4.3040

g/cm³

Volume

122.58

Å³

Cell a

6.9196

Cell b

6.9196

Cell c

4.8095

α Angle

79.74

β Angle

79.74

γ Angle

32.80

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.58	6.5225	47.4	(1,1,0)
18.78	4.7258	11.2	(0,0,1)
21.07	4.2171	68.7	(1,1,1)
23.77	3.7434	15.0	(1,0,0)
25.24	3.5282	63.8	(1,1,-1)
29.64	3.0136	43.8	(1,0,1)
30.27	2.9527	18.6	(2,2,1)
30.76	2.9065	100.0	(2,1,0)
31.26	2.8611	22.3	(1,0,-1)
34.15	2.6255	3.3	(2,1,1)
36.26	2.4776	8.3	(2,2,-1)
38.02	2.3668	14.2	(1,1,2)
38.08	2.3629	37.3	(0,0,2)
38.32	2.3490	3.0	(2,1,-1)
41.54	2.1742	13.8	(3,3,0)
41.62	2.1698	10.2	(3,2,0)
42.41	2.1312	5.5	(3,3,1)
42.89	2.1085	1.6	(2,2,2)
43.10	2.0987	25.2	(3,2,1)
46.42	1.9562	22.0	(2,1,2)
46.48	1.9539	12.6	(1,-1,0)
46.53	1.9517	10.6	(1,0,-2)
48.65	1.8717	13.3	(2,0,0)
48.81	1.8657	27.7	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.64635

eV/atom

Energy/atom

-4.30971

eV/atom

Energy above Hull

0.0216

eV/atom

Uncorrected Energy

-4.1137

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.6951

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7643

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.454

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (5)

aaadbeoa aaadodxg aaadvrct aaaeqetk aaafbdbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997101

Reference Citation

The crystal structure and related material properties of AgO2F were obtained from the Materials Project database (MP-ID: mp-997101, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_AgO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91959793
_cell_length_b   6.91959793
_cell_length_c   4.80947133
_cell_angle_alpha   79.73636306
_cell_angle_beta   79.73636306
_cell_angle_gamma   32.80304932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgO2F
_chemical_formula_sum   'Ag2 O4 F2'
_cell_volume   122.58489523
_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
  Ag  Ag0  1  0.67060900  0.67060900  0.28758100  1.0
  Ag  Ag1  1  0.32939100  0.32939100  0.71241900  1.0
  O  O2  1  0.12959400  0.80583900  0.72346800  1.0
  O  O3  1  0.80583900  0.12959400  0.72346800  1.0
  O  O4  1  0.19416100  0.87040600  0.27653200  1.0
  O  O5  1  0.87040600  0.19416100  0.27653200  1.0
  F  F6  1  0.74296200  0.74296200  0.74321600  1.0
  F  F7  1  0.25703800  0.25703800  0.25678400  1.0

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