Ag2Cl3

Traditional Materials TRA

MP-ID: mp-864635 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ag2Cl3

MP-ID

mp-864635

Elements

Sites

Density

4.6618

g/cm³

Volume

229.46

Å³

Cell a

6.6189

Cell b

6.6189

Cell c

7.1545

α Angle

117.56

β Angle

62.44

γ Angle

120.00

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.31	4.8459	86.1	(1,0,1)
18.31	4.8458	43.1	(1,-1,0)
25.03	3.5572	50.0	(1,-1,2)
25.03	3.5570	100.0	(1,0,-1)
26.94	3.3094	54.1	(2,-1,1)
26.94	3.3094	54.1	(1,-2,1)
26.94	3.3093	54.1	(1,1,0)
29.54	3.0241	15.1	(0,0,2)
30.80	2.9033	23.2	(2,-1,2)
30.80	2.9032	11.6	(2,-1,0)
30.80	2.9032	11.6	(1,-2,0)
30.80	2.9031	11.6	(1,1,-1)
30.80	2.9031	11.6	(1,1,1)
32.77	2.7330	6.7	(2,-2,2)
32.77	2.7328	6.7	(2,0,0)
32.77	2.7328	6.7	(0,2,0)
37.11	2.4229	43.8	(2,0,2)
37.11	2.4229	21.9	(2,-2,0)
40.40	2.2325	85.4	(2,-1,3)
40.40	2.2324	42.7	(1,1,-2)
40.40	2.2324	42.7	(1,1,2)
40.40	2.2324	42.7	(2,-1,-1)
40.40	2.2324	42.7	(1,-2,-1)
42.92	2.1073	3.7	(3,-1,2)

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Energy Properties

Formation Energy/atom

-0.74324

eV/atom

Energy/atom

-2.98954

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7332

eV/atom

Volume/atom

22.95

Å³

c/a Ratio

1.0809

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0219

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.667

Family

Binary Alloy

Matrix Element

Cl · 0.600

Related Tasks

Related computation task IDs (5)

aaachvhf aaadvcaw aaaekwqb aaaepltw aaafayca

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-864635

Reference Citation

The crystal structure and related material properties of Ag2Cl3 were obtained from the Materials Project database (MP-ID: mp-864635, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ag2Cl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61886126
_cell_length_b   6.61885986
_cell_length_c   7.15451965
_cell_angle_alpha   117.55635427
_cell_angle_beta   62.44365633
_cell_angle_gamma   120.00291069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2Cl3
_chemical_formula_sum   'Ag4 Cl6'
_cell_volume   229.46257915
_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  0.65720346  0.34278072  0.02838299  1.0
  Ag  Ag1  1  0.84278349  0.15720156  0.47160939  1.0
  Ag  Ag2  1  0.15721935  0.84279652  0.52838190  1.0
  Ag  Ag3  1  0.34279831  0.65721741  0.97161222  1.0
  Cl  Cl4  1  0.93172535  0.43171395  0.25000449  1.0
  Cl  Cl5  1  0.56834324  0.75003072  0.25000969  1.0
  Cl  Cl6  1  0.25000218  0.06833324  0.24999953  1.0
  Cl  Cl7  1  0.74997324  0.93164729  0.75000429  1.0
  Cl  Cl8  1  0.43165669  0.24999385  0.74999422  1.0
  Cl  Cl9  1  0.06829569  0.56828474  0.74999927  1.0

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