Ag3Br
Traditional Materials TRAMP-ID: mp-1183272 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ag3Br
MP-ID
mp-1183272
Elements
2
Sites
8
Density
7.6487
g/cm³
Volume
175.20
ų
Cell a
6.5454
Å
Cell b
6.5454
Å
Cell c
4.7222
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 |
|---|---|---|---|
| 15.63 | 5.6685 | 4.6 | (1,-1,0,0) |
| 15.63 | 5.6685 | 9.2 | (1,0,-1,0) |
| 31.57 | 2.8342 | 25.3 | (2,0,-2,0) |
| 36.99 | 2.4301 | 100.0 | (2,0,-2,1) |
| 38.11 | 2.3611 | 22.4 | (0,0,0,2) |
| 41.43 | 2.1796 | 2.4 | (1,0,-1,2) |
| 42.18 | 2.1425 | 2.3 | (3,-1,-2,0) |
| 42.18 | 2.1425 | 1.1 | (2,1,-3,0) |
| 46.55 | 1.9511 | 2.8 | (3,-1,-2,1) |
| 46.55 | 1.9511 | 1.4 | (2,1,-3,1) |
| 50.30 | 1.8141 | 13.1 | (2,0,-2,2) |
| 52.14 | 1.7543 | 2.4 | (3,-3,0,1) |
| 52.14 | 1.7543 | 4.7 | (3,0,-3,1) |
| 56.21 | 1.6364 | 10.2 | (4,-2,-2,0) |
| 56.21 | 1.6364 | 5.1 | (2,2,-4,0) |
| 58.14 | 1.5866 | 1.7 | (3,-1,-2,2) |
| 65.91 | 1.4171 | 1.6 | (4,0,-4,0) |
| 68.14 | 1.3761 | 15.5 | (2,0,-2,3) |
| 69.22 | 1.3573 | 3.5 | (4,-4,0,1) |
| 69.22 | 1.3573 | 7.0 | (4,0,-4,1) |
| 69.95 | 1.3449 | 10.4 | (4,-2,-2,2) |
| 69.95 | 1.3449 | 5.2 | (2,2,-4,2) |
| 72.71 | 1.3004 | 2.4 | (5,-2,-3,0) |
| 72.71 | 1.3004 | 1.2 | (3,2,-5,0) |
Energy Properties
Formation Energy/atom
-0.04294
eV/atom
Energy/atom
-2.58438
eV/atom
Energy above Hull
0.2869
eV/atom
Uncorrected Energy
-2.4509
eV/atom
Volume/atom
21.90
ų
c/a Ratio
0.7215
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
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 · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Binary Alloy
Matrix Element
Ag · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183272
Reference Citation
The crystal structure and related material properties of Ag3Br were obtained from the Materials Project database (MP-ID: mp-1183272, 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_Ag3Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54539308
_cell_length_b 6.54539308
_cell_length_c 4.72219400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag3Br
_chemical_formula_sum 'Ag6 Br2'
_cell_volume 175.20474959
_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
Ag Ag0 1 0.14734400 0.29468900 0.25000000 1.0
Ag Ag1 1 0.70531100 0.85265600 0.25000000 1.0
Ag Ag2 1 0.14734400 0.85265600 0.25000000 1.0
Ag Ag3 1 0.85265600 0.70531100 0.75000000 1.0
Ag Ag4 1 0.29468900 0.14734400 0.75000000 1.0
Ag Ag5 1 0.85265600 0.14734400 0.75000000 1.0
Br Br6 1 0.33333300 0.66666700 0.75000000 1.0
Br Br7 1 0.66666700 0.33333300 0.25000000 1.0
