ReAg3
Traditional Materials TRAMP-ID: mp-974525 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ReAg3
MP-ID
mp-974525
Elements
2
Sites
8
Density
12.4722
g/cm³
Volume
135.75
ų
Cell a
5.8338
Å
Cell b
5.8338
Å
Cell c
4.6059
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.55 | 5.0522 | 5.2 | (1,0,-1,0) |
| 26.18 | 3.4037 | 7.5 | (1,0,-1,1) |
| 30.65 | 2.9169 | 3.9 | (2,-1,-1,0) |
| 35.54 | 2.5261 | 24.5 | (2,0,-2,0) |
| 35.54 | 2.5261 | 12.2 | (2,-2,0,0) |
| 39.12 | 2.3030 | 37.5 | (0,0,0,2) |
| 40.74 | 2.2149 | 100.0 | (2,0,-2,1) |
| 40.74 | 2.2149 | 50.0 | (2,-2,0,1) |
| 43.17 | 2.0955 | 1.2 | (1,0,-1,2) |
| 50.49 | 1.8075 | 2.2 | (2,-1,-1,2) |
| 51.83 | 1.7640 | 3.9 | (3,-1,-2,1) |
| 53.87 | 1.7019 | 21.6 | (2,0,-2,2) |
| 63.82 | 1.4585 | 25.5 | (4,-2,-2,0) |
| 70.21 | 1.3406 | 1.3 | (4,-1,-3,1) |
| 71.97 | 1.3120 | 26.7 | (2,0,-2,3) |
| 75.23 | 1.2631 | 2.6 | (4,0,-4,0) |
| 75.23 | 1.2631 | 1.3 | (4,-4,0,0) |
| 77.46 | 1.2321 | 9.7 | (2,2,-4,2) |
| 77.46 | 1.2321 | 19.3 | (4,-2,-2,2) |
| 78.53 | 1.2181 | 21.0 | (4,0,-4,1) |
| 84.06 | 1.1515 | 4.0 | (0,0,0,4) |
| 88.24 | 1.1074 | 3.6 | (4,0,-4,2) |
| 88.24 | 1.1074 | 1.8 | (4,-4,0,2) |
Energy Properties
Formation Energy/atom
0.89443
eV/atom
Energy/atom
-28.22513
eV/atom
Energy above Hull
0.8944
eV/atom
Uncorrected Energy
-4.3411
eV/atom
Volume/atom
16.97
ų
c/a Ratio
0.7895
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3807
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002800
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
0.686
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974525
Reference Citation
The crystal structure and related material properties of ReAg3 were obtained from the Materials Project database (MP-ID: mp-974525, 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_ReAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83378747
_cell_length_b 5.83378747
_cell_length_c 4.60589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999403
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReAg3
_chemical_formula_sum 'Re2 Ag6'
_cell_volume 135.75180578
_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
Re Re0 1 0.33333300 0.66666700 0.75000000 1.0
Re Re1 1 0.66666700 0.33333300 0.25000000 1.0
Ag Ag2 1 0.16936600 0.33873200 0.25000000 1.0
Ag Ag3 1 0.66126800 0.83063400 0.25000000 1.0
Ag Ag4 1 0.16936600 0.83063400 0.25000000 1.0
Ag Ag5 1 0.83063400 0.66126800 0.75000000 1.0
Ag Ag6 1 0.33873200 0.16936600 0.75000000 1.0
Ag Ag7 1 0.83063400 0.16936600 0.75000000 1.0
