Ag3Hg
传统材料 TRAMP-ID: mp-1183250 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ag3Hg
MP-ID
mp-1183250
Elements
2
Sites
8
Density
11.8545
g/cm³
Volume
146.86
ų
Cell a
5.9029
Å
Cell b
5.9029
Å
Cell c
4.8666
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 17.35 | 5.1121 | 3.6 | (1,0,-1,0) |
| 25.27 | 3.5248 | 9.0 | (1,0,-1,1) |
| 25.27 | 3.5248 | 4.5 | (1,-1,0,1) |
| 30.28 | 2.9515 | 1.8 | (1,1,-2,0) |
| 30.28 | 2.9515 | 3.6 | (2,-1,-1,0) |
| 35.11 | 2.5560 | 23.7 | (2,0,-2,0) |
| 35.11 | 2.5560 | 11.9 | (2,-2,0,0) |
| 36.94 | 2.4333 | 41.3 | (0,0,0,2) |
| 39.84 | 2.2629 | 100.0 | (2,0,-2,1) |
| 39.84 | 2.2629 | 50.0 | (2,-2,0,1) |
| 48.49 | 1.8775 | 1.1 | (1,1,-2,2) |
| 48.49 | 1.8775 | 2.2 | (2,-1,-1,2) |
| 50.84 | 1.7958 | 3.8 | (3,-1,-2,1) |
| 51.88 | 1.7624 | 15.2 | (2,0,-2,2) |
| 51.88 | 1.7624 | 7.6 | (2,-2,0,2) |
| 59.81 | 1.5462 | 1.0 | (1,0,-1,3) |
| 62.99 | 1.4757 | 8.3 | (2,2,-4,0) |
| 62.99 | 1.4757 | 16.6 | (4,-2,-2,0) |
| 68.51 | 1.3697 | 19.4 | (2,0,-2,3) |
| 68.51 | 1.3697 | 9.7 | (2,-2,0,3) |
| 74.20 | 1.2780 | 2.6 | (4,0,-4,0) |
| 74.20 | 1.2780 | 1.3 | (4,-4,0,0) |
| 75.32 | 1.2618 | 9.9 | (2,2,-4,2) |
| 75.32 | 1.2618 | 19.7 | (4,-2,-2,2) |
Energy Properties
Formation Energy/atom
0.02121
eV/atom
Energy/atom
-28.33765
eV/atom
Energy above Hull
0.0212
eV/atom
Uncorrected Energy
-28.3376
eV/atom
Volume/atom
18.36
ų
c/a Ratio
0.8244
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.792
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183250
Reference Citation
The crystal structure and related material properties of Ag3Hg were obtained from the Materials Project database (MP-ID: mp-1183250, 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
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Raw CIF Data
# generated using pymatgen
data_Ag3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90290746
_cell_length_b 5.90290746
_cell_length_c 4.86661174
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3Hg
_chemical_formula_sum 'Ag6 Hg2'
_cell_volume 146.85519983
_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 0.16448757 0.32897414 0.25000000 1.0
Ag Ag1 1 0.67102586 0.83551243 0.25000000 1.0
Ag Ag2 1 0.16448757 0.83551243 0.25000000 1.0
Ag Ag3 1 0.83551243 0.67102586 0.75000000 1.0
Ag Ag4 1 0.32897414 0.16448757 0.75000000 1.0
Ag Ag5 1 0.83551243 0.16448757 0.75000000 1.0
Hg Hg6 1 0.33333300 0.66666700 0.75000000 1.0
Hg Hg7 1 0.66666700 0.33333300 0.25000000 1.0
