AgAsS

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984714 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

AgAsS

MP-ID

mp-984714

Elements

Sites

Density

4.8767

g/cm³

Volume

292.63

Å³

Cell a

3.9690

Cell b

6.0832

Cell c

12.1203

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.69	4.2933	1.6	(0,1,2)
26.48	3.3655	100.0	(0,1,3)
26.82	3.3240	67.9	(1,1,0)
26.85	3.3203	20.6	(1,0,2)
27.83	3.2057	40.4	(1,1,1)
29.36	3.0416	2.1	(0,2,0)
30.30	2.9501	7.0	(0,2,1)
30.68	2.9144	2.5	(1,1,2)
32.95	2.7184	3.2	(0,2,2)
37.34	2.4084	4.7	(1,0,4)
38.00	2.3677	1.9	(1,2,1)
40.21	2.2428	19.0	(1,2,2)
43.68	2.0724	58.8	(1,2,3)
44.87	2.0201	19.8	(0,0,6)
45.35	1.9999	4.0	(0,3,1)
45.72	1.9845	20.4	(2,0,0)
46.36	1.9586	14.2	(1,1,5)
47.27	1.9230	10.0	(0,3,2)
47.42	1.9171	1.1	(0,1,6)
47.99	1.8957	4.4	(0,2,5)
48.19	1.8882	11.1	(1,2,4)
50.35	1.8123	1.6	(0,3,3)
50.55	1.8057	10.3	(1,3,0)
50.71	1.8003	1.6	(1,0,6)

Get direct link

Energy Properties

Formation Energy/atom

-0.11258

eV/atom

Energy/atom

-14.81173

eV/atom

Energy above Hull

0.0119

eV/atom

Uncorrected Energy

-3.9533

eV/atom

Volume/atom

24.39

Å³

c/a Ratio

3.0538

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

46.738

GPa

G_VRH

14.032

GPa

Young's Modulus E

38.266

GPa

Poisson Ratio ν

0.364

Pugh Ratio K/G

3.331

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.014

Lame λ

37.383

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ag · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5632

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.263%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2677

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.668

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.507

Family

Ag-rich Multi-Component

Matrix Element

Ag · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0140

Homogeneous Poisson ν

0.3640

Debye Temperature

226.2

Sound Velocity

1,910.6

m/s

Homogeneity

0.3640

Related Tasks

Related computation task IDs (5)

aaadnhbm aaadqyvf aaadzdvi aaaetyxa aaafcdea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984714

Reference Citation

The crystal structure and related material properties of AgAsS were obtained from the Materials Project database (MP-ID: mp-984714, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_AgAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96897100
_cell_length_b   6.08320600
_cell_length_c   12.12033900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgAsS
_chemical_formula_sum   'Ag4 As4 S4'
_cell_volume   292.63429144
_cell_formula_units_Z   4
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  0.25000000  0.93409300  0.83154300  1.0
  Ag  Ag1  1  0.25000000  0.56590700  0.33154300  1.0
  Ag  Ag2  1  0.75000000  0.43409300  0.66845700  1.0
  Ag  Ag3  1  0.75000000  0.06590700  0.16845700  1.0
  As  As4  1  0.25000000  0.86464800  0.48883200  1.0
  As  As5  1  0.25000000  0.63535200  0.98883200  1.0
  As  As6  1  0.75000000  0.36464800  0.01116800  1.0
  As  As7  1  0.75000000  0.13535200  0.51116800  1.0
  S  S8  1  0.25000000  0.79734800  0.15583000  1.0
  S  S9  1  0.25000000  0.70265200  0.65583000  1.0
  S  S10  1  0.75000000  0.29734800  0.34417000  1.0
  S  S11  1  0.75000000  0.20265200  0.84417000  1.0

Get direct link