Si3Ag
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-978524 · Space group: I4/mmm (#139)
Basic Information
Formula
Si3Ag
MP-ID
mp-978524
Elements
2
Sites
4
Density
4.9873
g/cm³
Volume
63.97
ų
Cell a
4.7210
Å
Cell b
4.7210
Å
Cell c
4.7210
Å
α Angle
127.67
°
β Angle
127.67
°
γ Angle
77.15
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.11 | 3.6908 | 15.9 | (1,1,-1) |
| 24.55 | 3.6262 | 60.8 | (1,0,-1) |
| 30.36 | 2.9438 | 18.0 | (1,-1,0) |
| 39.14 | 2.3014 | 100.0 | (2,0,-1) |
| 42.69 | 2.1182 | 14.1 | (2,1,-2) |
| 43.47 | 2.0816 | 36.6 | (1,-1,1) |
| 49.39 | 1.8454 | 12.4 | (2,2,-2) |
| 50.33 | 1.8131 | 8.5 | (2,0,-2) |
| 50.56 | 1.8053 | 16.7 | (2,-1,-1) |
| 59.08 | 1.5636 | 5.1 | (2,2,-3) |
| 62.56 | 1.4847 | 8.4 | (3,0,-2) |
| 63.17 | 1.4719 | 11.5 | (2,-2,0) |
| 67.29 | 1.3914 | 3.3 | (3,2,-3) |
| 67.87 | 1.3809 | 18.6 | (3,1,-3) |
| 68.65 | 1.3672 | 3.1 | (3,-1,-1) |
| 68.84 | 1.3638 | 3.1 | (2,-1,-2) |
| 71.69 | 1.3165 | 2.7 | (2,-2,1) |
| 76.88 | 1.2400 | 26.1 | (3,-1,-2) |
| 79.25 | 1.2087 | 2.1 | (3,0,-3) |
| 83.59 | 1.1568 | 3.6 | (4,1,-3) |
| 84.13 | 1.1507 | 10.5 | (4,0,-2) |
| 85.03 | 1.1408 | 3.5 | (3,-2,-1) |
| 85.55 | 1.1351 | 10.1 | (3,3,-4) |
Energy Properties
Formation Energy/atom
0.54599
eV/atom
Energy/atom
-11.37330
eV/atom
Energy above Hull
0.5460
eV/atom
Uncorrected Energy
-4.2311
eV/atom
Volume/atom
15.99
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
84.687
GPa
GVRH
20.540
GPa
Young's Modulus E
57.011
GPa
Poisson Ratio ν
0.388
Pugh Ratio K/G
4.123
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.145
Lame λ
70.994
GPa
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
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1450
Homogeneous Poisson ν
0.3880
Debye Temperature
270.9
K
Sound Velocity
2,293.5
m/s
Homogeneity
0.3880
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-978524
Reference Citation
The crystal structure and related material properties of Si3Ag were obtained from the Materials Project database (MP-ID: mp-978524, 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 4.72100370
_cell_length_b 4.72100370
_cell_length_c 4.72100370
_cell_angle_alpha 127.67488881
_cell_angle_beta 127.67488881
_cell_angle_gamma 77.15229030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3Ag
_chemical_formula_sum 'Si3 Ag1'
_cell_volume 63.96847850
_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
Si Si0 1 0.75000000 0.25000000 0.50000000 1.0
Si Si1 1 0.25000000 0.75000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
