Basic Information
Formula
LiAg
MP-ID
mp-1018026
Elements
2
Sites
4
Density
5.8106
g/cm³
Volume
65.62
ų
Cell a
4.6563
Å
Cell b
4.6563
Å
Cell c
4.4722
Å
α Angle
121.37
°
β Angle
121.37
°
γ Angle
90.00
°
Space Group
I4_1/amd
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.11 | 3.6907 | 100.0 | (1,0,-1) |
| 38.68 | 2.3281 | 34.3 | (2,0,-1) |
| 40.48 | 2.2282 | 45.1 | (1,1,-2) |
| 40.48 | 2.2282 | 15.0 | (1,1,0) |
| 46.10 | 1.9691 | 16.9 | (2,1,-2) |
| 46.10 | 1.9691 | 16.9 | (2,-1,0) |
| 49.22 | 1.8514 | 13.8 | (1,0,-2) |
| 55.85 | 1.6462 | 11.2 | (2,-2,0) |
| 61.25 | 1.5133 | 4.2 | (0,0,2) |
| 61.70 | 1.5035 | 3.4 | (3,0,-2) |
| 61.70 | 1.5035 | 3.4 | (3,0,-1) |
| 64.28 | 1.4491 | 5.9 | (2,1,-3) |
| 64.28 | 1.4491 | 5.9 | (2,-1,1) |
| 71.22 | 1.3241 | 5.2 | (3,1,-3) |
| 71.22 | 1.3241 | 10.5 | (3,-1,-2) |
| 71.22 | 1.3241 | 5.2 | (3,1,-1) |
| 74.83 | 1.2688 | 4.5 | (2,0,-3) |
| 74.83 | 1.2688 | 4.5 | (2,0,1) |
| 75.24 | 1.2630 | 1.9 | (3,2,-3) |
| 75.24 | 1.2630 | 5.6 | (3,-2,-1) |
| 77.61 | 1.2302 | 1.7 | (3,0,-3) |
| 77.61 | 1.2302 | 1.7 | (3,0,0) |
| 82.29 | 1.1717 | 3.0 | (1,0,-3) |
| 82.95 | 1.1641 | 3.5 | (4,0,-2) |
Energy Properties
Formation Energy/atom
-0.16618
eV/atom
Energy/atom
-12.03747
eV/atom
Energy above Hull
0.0143
eV/atom
Uncorrected Energy
-12.0375
eV/atom
Volume/atom
16.40
ų
c/a Ratio
0.9605
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
KVRH
44.019
GPa
GVRH
14.296
GPa
Young's Modulus E
38.699
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.079
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.500
Lame λ
34.488
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.5000
Homogeneous Poisson ν
0.3530
Debye Temperature
206.7
K
Sound Velocity
1,764.4
m/s
Homogeneity
0.3530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018026
Reference Citation
The crystal structure and related material properties of LiAg were obtained from the Materials Project database (MP-ID: mp-1018026, 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_LiAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65627360
_cell_length_b 4.65627360
_cell_length_c 4.47222152
_cell_angle_alpha 121.37098826
_cell_angle_beta 121.37098826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAg
_chemical_formula_sum 'Li2 Ag2'
_cell_volume 65.61940270
_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 0.75000000 0.25000000 0.50000000 1.0
Li Li1 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag2 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag3 1 -0.00000000 -0.00000000 0.00000000 1.0
