YAg2
传统材料 TRAMP-ID: mp-999544 · Space group: I4/mmm (#139)
Basic Information
Formula
YAg2
MP-ID
mp-999544
Elements
2
Sites
3
Density
7.9328
g/cm³
Volume
63.77
ų
Cell a
3.7199
Å
Cell b
3.7199
Å
Cell c
5.3062
Å
α Angle
110.52
°
β Angle
110.52
°
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 |
|---|---|---|---|
| 19.26 | 4.6083 | 1.9 | (0,0,1) |
| 25.83 | 3.4496 | 1.1 | (1,0,0) |
| 34.09 | 2.6304 | 100.0 | (1,-1,0) |
| 37.99 | 2.3688 | 73.5 | (1,0,1) |
| 37.99 | 2.3688 | 73.5 | (1,0,-2) |
| 48.97 | 1.8600 | 34.6 | (2,0,-1) |
| 60.25 | 1.5361 | 8.9 | (0,0,3) |
| 63.60 | 1.4629 | 30.3 | (2,1,0) |
| 63.60 | 1.4629 | 30.3 | (2,-1,-2) |
| 71.07 | 1.3265 | 5.3 | (1,1,2) |
| 71.07 | 1.3265 | 10.6 | (1,-1,3) |
| 71.07 | 1.3265 | 5.3 | (1,1,-4) |
| 71.77 | 1.3152 | 10.5 | (2,-2,0) |
| 81.22 | 1.1844 | 7.4 | (2,0,2) |
| 81.22 | 1.1844 | 7.4 | (2,0,-4) |
| 81.89 | 1.1764 | 14.7 | (3,-1,-1) |
| 84.20 | 1.1499 | 6.9 | (3,0,0) |
| 84.20 | 1.1499 | 6.9 | (3,0,-3) |
Energy Properties
Formation Energy/atom
-0.32084
eV/atom
Energy/atom
-21.32930
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3293
eV/atom
Volume/atom
21.26
ų
c/a Ratio
1.4264
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
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
0.868
Family
Binary Alloy
Matrix Element
Ag · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999544
Reference Citation
The crystal structure and related material properties of YAg2 were obtained from the Materials Project database (MP-ID: mp-999544, 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_YAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71994312
_cell_length_b 3.71994312
_cell_length_c 5.30615945
_cell_angle_alpha 110.51976388
_cell_angle_beta 110.51976388
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAg2
_chemical_formula_sum 'Y1 Ag2'
_cell_volume 63.76942637
_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
Y Y0 1 0.00000000 -0.00000000 -0.00000000 1.0
Ag Ag1 1 0.67065384 0.67065384 0.34130867 1.0
Ag Ag2 1 0.32934616 0.32934616 0.65869133 1.0
