NiAg3
Traditional Materials TRAMP-ID: mp-976762 · Space group: I4/mmm (#139)
Basic Information
Formula
NiAg3
MP-ID
mp-976762
Elements
2
Sites
4
Density
9.8316
g/cm³
Volume
64.57
ų
Cell a
4.9008
Å
Cell b
4.9008
Å
Cell c
4.9008
Å
α Angle
131.54
°
β Angle
131.54
°
γ Angle
70.95
°
Space Group
I4/mmm
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.27 | 3.9911 | 1.5 | (1,1,-1) |
| 24.79 | 3.5920 | 4.5 | (1,0,-1) |
| 31.45 | 2.8442 | 1.2 | (1,-1,0) |
| 38.88 | 2.3162 | 100.0 | (2,0,-1) |
| 40.66 | 2.2191 | 1.2 | (2,1,-2) |
| 45.08 | 2.0111 | 32.2 | (1,-1,1) |
| 45.45 | 1.9955 | 15.7 | (2,2,-2) |
| 52.12 | 1.7548 | 1.1 | (2,-1,-1) |
| 65.65 | 1.4221 | 9.8 | (2,-2,0) |
| 65.94 | 1.4165 | 19.4 | (3,1,-3) |
| 79.01 | 1.2119 | 22.9 | (3,-1,-2) |
| 79.55 | 1.2051 | 11.3 | (3,3,-4) |
| 83.47 | 1.1581 | 10.0 | (4,0,-2) |
Energy Properties
Formation Energy/atom
0.18497
eV/atom
Energy/atom
-18.82737
eV/atom
Energy above Hull
0.1850
eV/atom
Uncorrected Energy
-3.3845
eV/atom
Volume/atom
16.14
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000090
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
0.808
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976762
Reference Citation
The crystal structure and related material properties of NiAg3 were obtained from the Materials Project database (MP-ID: mp-976762, 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_NiAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90081204
_cell_length_b 4.90081204
_cell_length_c 4.90081204
_cell_angle_alpha 131.54456456
_cell_angle_beta 131.54456456
_cell_angle_gamma 70.94929581
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAg3
_chemical_formula_sum 'Ni1 Ag3'
_cell_volume 64.56931566
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.25000000 0.75000000 0.50000000 1.0
Ag Ag2 1 0.75000000 0.25000000 0.50000000 1.0
Ag Ag3 1 0.50000000 0.50000000 0.00000000 1.0
