LiAg3
Traditional Materials TRAMP-ID: mp-1185342 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiAg3
MP-ID
mp-1185342
Elements
2
Sites
8
Density
8.2564
g/cm³
Volume
132.96
ų
Cell a
5.7409
Å
Cell b
5.7409
Å
Cell c
4.6584
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 |
|---|---|---|---|
| 17.84 | 4.9718 | 12.2 | (1,0,-1,0) |
| 26.22 | 3.3994 | 35.0 | (1,0,-1,1) |
| 31.16 | 2.8704 | 14.3 | (2,-1,-1,0) |
| 36.13 | 2.4859 | 8.1 | (2,-2,0,0) |
| 36.13 | 2.4859 | 16.2 | (2,0,-2,0) |
| 38.66 | 2.3292 | 26.7 | (0,0,0,2) |
| 41.16 | 2.1931 | 100.0 | (2,0,-2,1) |
| 42.88 | 2.1092 | 2.5 | (1,0,-1,2) |
| 48.44 | 1.8792 | 1.7 | (3,-1,-2,0) |
| 50.46 | 1.8087 | 7.0 | (2,-1,-1,2) |
| 52.51 | 1.7427 | 8.5 | (3,-1,-2,1) |
| 53.95 | 1.6997 | 4.8 | (2,-2,0,2) |
| 53.95 | 1.6997 | 9.7 | (2,0,-2,2) |
| 55.44 | 1.6573 | 1.7 | (3,0,-3,0) |
| 62.68 | 1.4822 | 2.8 | (1,0,-1,3) |
| 63.62 | 1.4625 | 2.1 | (3,-1,-2,2) |
| 64.98 | 1.4352 | 10.7 | (4,-2,-2,0) |
| 64.98 | 1.4352 | 5.4 | (2,2,-4,0) |
| 69.63 | 1.3503 | 1.7 | (3,0,-3,2) |
| 71.33 | 1.3222 | 3.7 | (4,-1,-3,1) |
| 71.66 | 1.3170 | 17.9 | (2,0,-2,3) |
| 76.67 | 1.2429 | 1.6 | (4,0,-4,0) |
| 78.24 | 1.2219 | 18.7 | (4,-2,-2,2) |
| 79.87 | 1.2009 | 4.4 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
-0.12054
eV/atom
Energy/atom
-16.73412
eV/atom
Energy above Hull
0.0083
eV/atom
Uncorrected Energy
-16.7341
eV/atom
Volume/atom
16.62
ų
c/a Ratio
0.8114
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
0.881
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185342
Reference Citation
The crystal structure and related material properties of LiAg3 were obtained from the Materials Project database (MP-ID: mp-1185342, 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_LiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74088574
_cell_length_b 5.74088574
_cell_length_c 4.65837176
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000598
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg3
_chemical_formula_sum 'Li2 Ag6'
_cell_volume 132.96047446
_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
Li Li0 1 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Ag Ag2 1 0.83192670 0.16807330 0.75000000 1.0
Ag Ag3 1 0.33614659 0.16807330 0.75000000 1.0
Ag Ag4 1 0.83192670 0.66385341 0.75000000 1.0
Ag Ag5 1 0.16807330 0.83192670 0.25000000 1.0
Ag Ag6 1 0.66385341 0.83192670 0.25000000 1.0
Ag Ag7 1 0.16807330 0.33614659 0.25000000 1.0
