Ag2Br3
Traditional Materials TRAMP-ID: mp-862982 · Space group: R-3c (#167)
Basic Information
Formula
Ag2Br3
MP-ID
mp-862982
Elements
2
Sites
10
Density
5.7256
g/cm³
Volume
264.18
ų
Cell a
6.9394
Å
Cell b
6.9394
Å
Cell c
7.4925
Å
α Angle
117.55
°
β Angle
62.45
°
γ Angle
119.99
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.46 | 5.0801 | 62.2 | (1,-1,0) |
| 17.46 | 5.0787 | 62.2 | (0,1,-1) |
| 17.46 | 5.0787 | 62.2 | (1,0,1) |
| 23.87 | 3.7275 | 46.0 | (1,0,-1) |
| 23.87 | 3.7275 | 46.0 | (0,1,1) |
| 23.88 | 3.7256 | 45.9 | (1,-1,2) |
| 25.67 | 3.4704 | 22.9 | (1,1,0) |
| 25.68 | 3.4697 | 22.8 | (2,-1,1) |
| 25.68 | 3.4697 | 22.8 | (1,-2,1) |
| 28.18 | 3.1670 | 1.4 | (0,0,2) |
| 29.34 | 3.0437 | 69.9 | (2,-1,0) |
| 29.34 | 3.0437 | 69.9 | (1,-2,0) |
| 29.35 | 3.0435 | 70.0 | (1,1,-1) |
| 29.35 | 3.0435 | 70.0 | (1,1,1) |
| 29.36 | 3.0424 | 69.8 | (1,-2,2) |
| 29.36 | 3.0424 | 69.8 | (2,-1,2) |
| 31.21 | 2.8656 | 7.9 | (2,0,0) |
| 31.21 | 2.8655 | 7.9 | (0,2,0) |
| 31.23 | 2.8643 | 7.9 | (2,-2,2) |
| 35.34 | 2.5400 | 24.5 | (2,-2,0) |
| 35.35 | 2.5394 | 24.5 | (0,2,-2) |
| 35.35 | 2.5393 | 24.5 | (2,0,2) |
| 38.48 | 2.3397 | 85.8 | (2,-1,-1) |
| 38.48 | 2.3397 | 85.8 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
-0.58924
eV/atom
Energy/atom
-2.70859
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8691
eV/atom
Volume/atom
26.42
ų
c/a Ratio
1.0797
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0005
μB
Mag. Ordering
Unknown
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
Br · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Binary Alloy
Matrix Element
Br · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-862982
Reference Citation
The crystal structure and related material properties of Ag2Br3 were obtained from the Materials Project database (MP-ID: mp-862982, 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_Ag2Br3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93937982
_cell_length_b 6.93937145
_cell_length_c 7.49252685
_cell_angle_alpha 117.55453035
_cell_angle_beta 62.44566345
_cell_angle_gamma 119.98729907
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2Br3
_chemical_formula_sum 'Ag4 Br6'
_cell_volume 264.17991979
_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 0.66020037 0.33981320 0.01942003 1.0
Ag Ag1 1 0.83981362 0.16019783 0.48057873 1.0
Ag Ag2 1 0.16018638 0.83980117 0.51942127 1.0
Ag Ag3 1 0.33980063 0.66018780 0.98057897 1.0
Br Br4 1 0.24996646 0.07223824 0.25003439 1.0
Br Br5 1 0.92764907 0.42764925 0.25000525 1.0
Br Br6 1 0.57223384 0.74997162 0.24997436 1.0
Br Br7 1 0.42776616 0.25002838 0.75002664 1.0
Br Br8 1 0.07234993 0.57234975 0.74999575 1.0
Br Br9 1 0.75003354 0.92776376 0.74996661 1.0
