Si3Ag
Traditional Materials TRAMP-ID: mp-978806 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Si3Ag
MP-ID
mp-978806
Elements
2
Sites
8
Density
4.8641
g/cm³
Volume
131.18
ų
Cell a
5.6342
Å
Cell b
5.6342
Å
Cell c
4.7716
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 |
|---|---|---|---|
| 18.18 | 4.8794 | 20.8 | (1,0,-1,0) |
| 26.12 | 3.4115 | 100.0 | (1,0,-1,1) |
| 31.76 | 2.8171 | 12.5 | (1,1,-2,0) |
| 31.76 | 2.8171 | 25.0 | (2,-1,-1,0) |
| 36.84 | 2.4397 | 32.7 | (2,0,-2,0) |
| 37.70 | 2.3858 | 41.7 | (0,0,0,2) |
| 41.57 | 2.1722 | 91.8 | (2,0,-2,1) |
| 41.57 | 2.1722 | 45.9 | (2,-2,0,1) |
| 42.16 | 2.1433 | 5.4 | (1,0,-1,2) |
| 49.42 | 1.8442 | 9.6 | (3,-1,-2,0) |
| 50.10 | 1.8206 | 20.1 | (2,-1,-1,2) |
| 53.25 | 1.7202 | 12.5 | (3,-1,-2,1) |
| 53.25 | 1.7202 | 6.2 | (3,-2,-1,1) |
| 53.74 | 1.7058 | 20.8 | (2,0,-2,2) |
| 56.59 | 1.6265 | 6.3 | (3,0,-3,0) |
| 60.10 | 1.5395 | 1.1 | (3,0,-3,1) |
| 61.30 | 1.5122 | 8.5 | (1,0,-1,3) |
| 63.79 | 1.4591 | 5.7 | (3,-1,-2,2) |
| 63.79 | 1.4591 | 2.9 | (3,-2,-1,2) |
| 66.37 | 1.4086 | 6.9 | (2,2,-4,0) |
| 66.37 | 1.4086 | 13.9 | (4,-2,-2,0) |
| 70.01 | 1.3439 | 4.2 | (3,0,-3,2) |
| 70.01 | 1.3439 | 2.1 | (3,-3,0,2) |
| 70.70 | 1.3324 | 27.1 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.56995
eV/atom
Energy/atom
-11.34934
eV/atom
Energy above Hull
0.5700
eV/atom
Uncorrected Energy
-4.2072
eV/atom
Volume/atom
16.40
ų
c/a Ratio
0.8469
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
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
Si · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.750
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Si · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978806
Reference Citation
The crystal structure and related material properties of Si3Ag were obtained from the Materials Project database (MP-ID: mp-978806, 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_Si3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63421944
_cell_length_b 5.63421944
_cell_length_c 4.77158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999338
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3Ag
_chemical_formula_sum 'Si6 Ag2'
_cell_volume 131.17781275
_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
Si Si0 1 0.15370100 0.30740200 0.25000000 1.0
Si Si1 1 0.69259800 0.84629900 0.25000000 1.0
Si Si2 1 0.15370100 0.84629900 0.25000000 1.0
Si Si3 1 0.84629900 0.69259800 0.75000000 1.0
Si Si4 1 0.30740200 0.15370100 0.75000000 1.0
Si Si5 1 0.84629900 0.15370100 0.75000000 1.0
Ag Ag6 1 0.33333300 0.66666700 0.75000000 1.0
Ag Ag7 1 0.66666700 0.33333300 0.25000000 1.0
