MgAg2
传统材料 TRAMP-ID: mp-1094121 · Space group: P6_3/mmc (#194)
Basic Information
Formula
MgAg2
MP-ID
mp-1094121
Elements
2
Sites
12
Density
6.6312
g/cm³
Volume
240.44
ų
Cell a
5.6038
Å
Cell b
5.6038
Å
Cell c
8.8411
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 |
|---|---|---|---|
| 18.28 | 4.8530 | 90.1 | (1,0,-1,0) |
| 20.09 | 4.4206 | 49.3 | (0,0,0,2) |
| 20.88 | 4.2542 | 58.4 | (1,0,-1,1) |
| 27.29 | 3.2680 | 6.4 | (1,0,-1,2) |
| 27.29 | 3.2680 | 3.2 | (1,-1,0,2) |
| 31.94 | 2.8019 | 1.2 | (1,1,-2,0) |
| 31.94 | 2.8019 | 2.4 | (2,-1,-1,0) |
| 35.64 | 2.5190 | 41.2 | (1,0,-1,3) |
| 37.05 | 2.4265 | 3.9 | (2,0,-2,0) |
| 37.05 | 2.4265 | 1.9 | (2,-2,0,0) |
| 38.02 | 2.3666 | 37.2 | (1,1,-2,2) |
| 38.02 | 2.3666 | 74.4 | (2,-1,-1,2) |
| 38.47 | 2.3400 | 100.0 | (2,0,-2,1) |
| 38.47 | 2.3400 | 50.0 | (2,-2,0,1) |
| 40.83 | 2.2103 | 45.3 | (0,0,0,4) |
| 42.50 | 2.1271 | 54.1 | (2,0,-2,2) |
| 42.50 | 2.1271 | 27.1 | (2,-2,0,2) |
| 45.07 | 2.0115 | 16.2 | (1,0,-1,4) |
| 45.07 | 2.0115 | 8.1 | (1,-1,0,4) |
| 48.60 | 1.8732 | 32.8 | (2,0,-2,3) |
| 48.60 | 1.8732 | 16.4 | (2,-2,0,3) |
| 49.71 | 1.8343 | 13.3 | (3,-1,-2,0) |
| 49.71 | 1.8343 | 6.7 | (3,-2,-1,0) |
| 50.84 | 1.7960 | 6.1 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.06459
eV/atom
Energy/atom
-2.50337
eV/atom
Energy above Hull
0.1099
eV/atom
Uncorrected Energy
-2.5034
eV/atom
Volume/atom
20.04
ų
c/a Ratio
1.5777
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ag · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.794
Family
Binary Alloy
Matrix Element
Ag · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094121
Reference Citation
The crystal structure and related material properties of MgAg2 were obtained from the Materials Project database (MP-ID: mp-1094121, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_MgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60377927
_cell_length_b 5.60377927
_cell_length_c 8.84113800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999144
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAg2
_chemical_formula_sum 'Mg4 Ag8'
_cell_volume 240.43676720
_cell_formula_units_Z 4
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
Mg Mg0 1 0.33333300 0.66666700 0.06107700 1.0
Mg Mg1 1 0.66666700 0.33333300 0.56107700 1.0
Mg Mg2 1 0.66666700 0.33333300 0.93892300 1.0
Mg Mg3 1 0.33333300 0.66666700 0.43892300 1.0
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.17131800 0.34263600 0.75000000 1.0
Ag Ag7 1 0.82868200 0.17131800 0.25000000 1.0
Ag Ag8 1 0.34263600 0.17131800 0.25000000 1.0
Ag Ag9 1 0.65736400 0.82868200 0.75000000 1.0
Ag Ag10 1 0.17131800 0.82868200 0.75000000 1.0
Ag Ag11 1 0.82868200 0.65736400 0.25000000 1.0
