Ag3S

Traditional Materials TRA

MP-ID: mp-1183254 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ag3S

MP-ID

mp-1183254

Elements

Sites

Density

8.1770

g/cm³

Volume

144.45

Å³

Cell a

5.9755

Cell b

5.9755

Cell c

4.6714

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

Stability

Packing Fraction

0.7405

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
17.13	5.1750	11.2	(1,0,-1,0)
25.69	3.4676	20.2	(1,0,-1,1)
29.91	2.9878	10.0	(2,-1,-1,0)
34.67	2.5875	37.2	(2,0,-2,0)
38.54	2.3357	36.7	(0,0,0,2)
39.83	2.2635	100.0	(2,0,-2,1)
39.83	2.2635	50.0	(2,-2,0,1)
42.46	2.1289	2.4	(1,0,-1,2)
49.54	1.8401	4.9	(2,-1,-1,2)
50.59	1.8042	8.0	(3,-1,-2,1)
52.80	1.7338	21.0	(2,0,-2,2)
53.09	1.7250	2.0	(3,0,-3,0)
62.14	1.4939	8.3	(2,2,-4,0)
62.14	1.4939	16.7	(4,-2,-2,0)
62.26	1.4911	1.7	(1,0,-1,3)
67.50	1.3876	1.2	(3,0,-3,2)
68.38	1.3720	2.5	(4,-1,-3,1)
70.60	1.3342	16.9	(2,0,-2,3)
70.60	1.3342	8.5	(2,-2,0,3)
73.15	1.2937	2.5	(4,0,-4,0)
73.15	1.2937	1.3	(4,-4,0,0)
75.55	1.2585	9.3	(2,2,-4,2)
75.55	1.2585	18.6	(4,-2,-2,2)
76.39	1.2468	13.5	(4,0,-4,1)

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Energy Properties

Formation Energy/atom

0.06122

eV/atom

Energy/atom

-17.96420

eV/atom

Energy above Hull

0.1500

eV/atom

Uncorrected Energy

-3.0534

eV/atom

Volume/atom

18.06

Å³

c/a Ratio

0.7818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

Score

0.706

Family

Binary Alloy

Matrix Element

Ag · 0.750

Related Tasks

Related computation task IDs (5)

aaadcgbd aaadodbq aaadvwju aaaeqdwi aaafbean

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183254

Reference Citation

The crystal structure and related material properties of Ag3S were obtained from the Materials Project database (MP-ID: mp-1183254, 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_Ag3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97553739
_cell_length_b   5.97553739
_cell_length_c   4.67139800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3S
_chemical_formula_sum   'Ag6 S2'
_cell_volume   144.45463049
_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  0.16494200  0.32988400  0.25000000  1.0
  Ag  Ag1  1  0.67011600  0.83505800  0.25000000  1.0
  Ag  Ag2  1  0.16494200  0.83505800  0.25000000  1.0
  Ag  Ag3  1  0.83505800  0.67011600  0.75000000  1.0
  Ag  Ag4  1  0.32988400  0.16494200  0.75000000  1.0
  Ag  Ag5  1  0.83505800  0.16494200  0.75000000  1.0
  S  S6  1  0.33333300  0.66666700  0.75000000  1.0
  S  S7  1  0.66666700  0.33333300  0.25000000  1.0

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