Ag3As

Traditional Materials TRA

MP-ID: mp-1183193 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ag3As

MP-ID

mp-1183193

Elements

Sites

Density

9.0230

g/cm³

Volume

146.69

Å³

Cell a

5.9400

Cell b

5.9400

Cell c

4.8004

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 15)

2θ	d (Å)	I	hkl
25.38	3.5097	2.4	(1,0,-1,1)
34.88	2.5721	24.2	(2,0,-2,0)
37.47	2.4002	26.3	(0,0,0,2)
39.76	2.2672	100.0	(2,0,-2,1)
52.12	1.7548	14.7	(2,0,-2,2)
62.55	1.4850	5.5	(2,2,-4,0)
62.55	1.4850	11.0	(4,-2,-2,0)
69.14	1.3587	18.2	(2,0,-2,3)
73.66	1.2861	1.7	(4,0,-4,0)
75.25	1.2629	6.3	(2,2,-4,2)
75.25	1.2629	12.7	(4,-2,-2,2)
76.72	1.2423	13.5	(4,0,-4,1)
79.94	1.2001	2.7	(0,0,0,4)
85.70	1.1336	2.3	(4,0,-4,2)
85.70	1.1336	1.1	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

0.08840

eV/atom

Energy/atom

-19.60539

eV/atom

Energy above Hull

0.0884

eV/atom

Uncorrected Energy

-3.2008

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

0.8081

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.747

Family

Binary Alloy

Matrix Element

Ag · 0.750

Related Tasks

Related computation task IDs (5)

aaadbyuh aaadoelk aaadvshz aaaeqemo aaafbbpa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1183193

Reference Citation

The crystal structure and related material properties of Ag3As were obtained from the Materials Project database (MP-ID: mp-1183193, 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_Ag3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94003953
_cell_length_b   5.94003953
_cell_length_c   4.80040700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag3As
_chemical_formula_sum   'Ag6 As2'
_cell_volume   146.68556755
_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  0.16659900  0.33319800  0.25000000  1.0
  Ag  Ag1  1  0.66680200  0.83340100  0.25000000  1.0
  Ag  Ag2  1  0.16659900  0.83340100  0.25000000  1.0
  Ag  Ag3  1  0.83340100  0.66680200  0.75000000  1.0
  Ag  Ag4  1  0.33319800  0.16659900  0.75000000  1.0
  Ag  Ag5  1  0.83340100  0.16659900  0.75000000  1.0
  As  As6  1  0.33333300  0.66666700  0.75000000  1.0
  As  As7  1  0.66666700  0.33333300  0.25000000  1.0

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