Basic Information
Formula
AgHgO2
MP-ID
mp-997000
Elements
3
Sites
8
Density
8.6074
g/cm³
Volume
131.36
ų
Cell a
4.0675
Å
Cell b
5.4594
Å
Cell c
5.9437
Å
α Angle
92.11
°
β Angle
95.11
°
γ Angle
90.53
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.74 | 4.0883 | 16.6 | (0,1,-1) |
| 21.94 | 4.0510 | 10.4 | (1,0,0) |
| 22.59 | 3.9368 | 15.4 | (0,1,1) |
| 27.25 | 3.2721 | 1.2 | (1,-1,0) |
| 27.59 | 3.2330 | 1.3 | (1,1,0) |
| 30.21 | 2.9579 | 79.4 | (0,0,2) |
| 30.23 | 2.9561 | 98.4 | (1,1,-1) |
| 30.56 | 2.9254 | 100.0 | (1,-1,-1) |
| 31.91 | 2.8050 | 78.3 | (1,-1,1) |
| 32.79 | 2.7311 | 76.7 | (1,1,1) |
| 32.84 | 2.7276 | 63.7 | (0,2,0) |
| 35.96 | 2.4977 | 8.3 | (1,0,-2) |
| 39.29 | 2.2931 | 3.6 | (1,0,2) |
| 39.60 | 2.2758 | 4.9 | (1,-2,0) |
| 40.08 | 2.2495 | 4.8 | (1,2,0) |
| 44.31 | 2.0441 | 39.7 | (0,2,-2) |
| 44.74 | 2.0255 | 29.2 | (2,0,0) |
| 46.11 | 1.9684 | 35.0 | (0,2,2) |
| 48.49 | 1.8774 | 2.1 | (0,1,-3) |
| 48.84 | 1.8647 | 1.3 | (1,2,-2) |
| 49.14 | 1.8541 | 2.2 | (2,1,-1) |
| 49.15 | 1.8536 | 1.6 | (2,-1,-1) |
| 49.76 | 1.8325 | 1.9 | (0,1,3) |
| 50.11 | 1.8203 | 1.3 | (1,-2,-2) |
Energy Properties
Formation Energy/atom
-0.50835
eV/atom
Energy/atom
-3.77048
eV/atom
Energy above Hull
0.0305
eV/atom
Uncorrected Energy
-3.4270
eV/atom
Volume/atom
16.42
ų
c/a Ratio
1.4613
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
3.4121
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.236%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7379
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997000
Reference Citation
The crystal structure and related material properties of AgHgO2 were obtained from the Materials Project database (MP-ID: mp-997000, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_AgHgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06750000
_cell_length_b 5.45937997
_cell_length_c 5.94371021
_cell_angle_alpha 92.11358398
_cell_angle_beta 95.11260153
_cell_angle_gamma 90.52818554
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgO2
_chemical_formula_sum 'Ag2 Hg2 O4'
_cell_volume 131.36128293
_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 0.50000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg2 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.70177000 0.71638000 0.79078000 1.0
O O5 1 0.66087000 0.78811000 0.29347000 1.0
O O6 1 0.29823000 0.28362000 0.20922000 1.0
O O7 1 0.33913000 0.21189000 0.70653000 1.0
