LuAg2
Traditional Materials TRAMP-ID: mp-1018131 · Space group: I4/mmm (#139)
Basic Information
Formula
LuAg2
MP-ID
mp-1018131
Elements
2
Sites
3
Density
10.8280
g/cm³
Volume
59.92
ų
Cell a
3.6379
Å
Cell b
3.6379
Å
Cell c
5.2072
Å
α Angle
110.45
°
β Angle
110.45
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.61 | 4.5275 | 2.7 | (0,0,1) |
| 26.40 | 3.3756 | 6.5 | (1,0,0) |
| 34.88 | 2.5724 | 67.1 | (1,-1,0) |
| 38.77 | 2.3229 | 100.0 | (1,0,1) |
| 40.33 | 2.2366 | 1.9 | (1,1,0) |
| 50.15 | 1.8189 | 23.5 | (2,0,-1) |
| 57.56 | 1.6013 | 1.8 | (2,1,-1) |
| 61.44 | 1.5092 | 6.3 | (0,0,3) |
| 65.14 | 1.4321 | 10.5 | (2,1,0) |
| 65.14 | 1.4321 | 31.4 | (2,-1,1) |
| 72.63 | 1.3017 | 3.8 | (1,1,2) |
| 72.63 | 1.3017 | 11.3 | (1,-1,3) |
| 73.65 | 1.2862 | 7.3 | (2,-2,0) |
| 83.17 | 1.1614 | 5.3 | (2,0,2) |
| 83.17 | 1.1614 | 5.3 | (2,0,-4) |
| 84.16 | 1.1504 | 10.4 | (3,-1,-1) |
| 86.49 | 1.1252 | 4.9 | (3,0,0) |
| 86.49 | 1.1252 | 4.9 | (3,0,-3) |
Energy Properties
Formation Energy/atom
-0.35187
eV/atom
Energy/atom
-27.28241
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.2824
eV/atom
Volume/atom
19.97
ų
c/a Ratio
1.4314
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Binary Alloy
Matrix Element
Ag · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018131
Reference Citation
The crystal structure and related material properties of LuAg2 were obtained from the Materials Project database (MP-ID: mp-1018131, 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_LuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63786714
_cell_length_b 3.63786714
_cell_length_c 5.20720566
_cell_angle_alpha 110.44516503
_cell_angle_beta 110.44516503
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuAg2
_chemical_formula_sum 'Lu1 Ag2'
_cell_volume 59.91684600
_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
Lu Lu0 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ag Ag1 1 0.66838916 0.66838916 0.33677932 1.0
Ag Ag2 1 0.33161084 0.33161084 0.66322068 1.0
