AgBiS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-985828 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

AgBiS2

MP-ID

mp-985828

Elements

Sites

Density

6.9934

g/cm³

Volume

90.46

Å³

Cell a

4.0348

Cell b

4.0348

Cell c

5.5567

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.95	5.5567	11.3	(0,0,1)
22.03	4.0348	11.1	(1,0,0)
27.32	3.2649	100.0	(1,0,1)
31.35	2.8531	84.3	(1,1,0)
32.22	2.7783	39.2	(0,0,2)
35.37	2.5381	7.3	(1,1,1)
39.38	2.2883	5.6	(1,0,2)
44.93	2.0174	30.7	(2,0,0)
45.57	1.9905	58.8	(1,1,2)
47.98	1.8963	3.4	(2,0,1)
50.58	1.8044	2.9	(2,1,0)
53.38	1.7162	33.7	(2,1,1)
54.51	1.6833	15.8	(1,0,3)
56.36	1.6325	31.0	(2,0,2)
59.50	1.5536	1.9	(1,1,3)
61.25	1.5133	3.5	(2,1,2)
65.42	1.4265	9.9	(2,2,0)
67.41	1.3892	4.5	(0,0,4)
67.83	1.3817	1.4	(2,2,1)
68.81	1.3644	1.3	(2,0,3)
71.88	1.3135	1.2	(1,0,4)
72.28	1.3072	6.9	(3,0,1)
73.23	1.2925	13.4	(2,1,3)
74.34	1.2759	13.7	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.19949

eV/atom

Energy/atom

-24.18104

eV/atom

Energy above Hull

0.1093

eV/atom

Uncorrected Energy

-3.8830

eV/atom

Volume/atom

22.62

Å³

c/a Ratio

1.3772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

67.157

GPa

G_VRH

19.836

GPa

Young's Modulus E

54.174

GPa

Poisson Ratio ν

0.366

Pugh Ratio K/G

3.386

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

2.042

Lame λ

53.933

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.721%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3042

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.069

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.436

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.0420

Homogeneous Poisson ν

0.3660

Debye Temperature

199.7

Sound Velocity

1,897.5

m/s

Homogeneity

0.3660

Related Tasks

Related computation task IDs (5)

aaadcslm aaadnvvo aaadwegm aaaetigz aaafjczt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985828

Reference Citation

The crystal structure and related material properties of AgBiS2 were obtained from the Materials Project database (MP-ID: mp-985828, 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_AgBiS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03483000
_cell_length_b   4.03483000
_cell_length_c   5.55666100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgBiS2
_chemical_formula_sum   'Ag1 Bi1 S2'
_cell_volume   90.46162497
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi1  1  0.00000000  0.00000000  0.50000000  1.0
  S  S2  1  0.00000000  0.00000000  0.00000000  1.0
  S  S3  1  0.50000000  0.50000000  0.50000000  1.0

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