AlAgS2

Elasticity Data ELA

MP-ID: mp-7885 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

AlAgS2

MP-ID

mp-7885

Elements

Sites

Density

4.4129

g/cm³

Volume

74.87

Å³

Cell a

3.5403

Cell b

3.5403

Cell c

6.8982

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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
12.83	6.8982	36.1	(0,0,0,1)
25.83	3.4491	18.4	(0,0,0,2)
29.13	3.0660	59.3	(1,0,-1,0)
31.94	2.8017	100.0	(1,0,-1,1)
39.18	2.2994	11.2	(0,0,0,3)
39.32	2.2915	40.3	(1,0,-1,2)
39.32	2.2915	20.2	(1,-1,0,2)
49.55	1.8395	47.0	(1,0,-1,3)
51.64	1.7701	34.7	(2,-1,-1,0)
53.11	1.7246	4.7	(0,0,0,4)
53.44	1.7146	2.2	(1,1,-2,1)
53.44	1.7146	4.4	(2,-1,-1,1)
58.62	1.5748	3.7	(1,1,-2,2)
58.62	1.5748	7.4	(2,-1,-1,2)
60.38	1.5330	4.5	(2,0,-2,0)
60.38	1.5330	2.2	(2,-2,0,0)
61.71	1.5031	3.0	(1,0,-1,4)
61.71	1.5031	1.5	(1,-1,0,4)
62.02	1.4965	9.1	(2,0,-2,1)
62.02	1.4965	4.6	(2,-2,0,1)
66.68	1.4027	4.2	(1,1,-2,3)
66.68	1.4027	8.4	(2,-1,-1,3)
66.78	1.4009	7.7	(2,0,-2,2)
66.78	1.4009	3.9	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.83358

eV/atom

Energy/atom

-11.87259

eV/atom

Energy above Hull

0.0704

eV/atom

Uncorrected Energy

-4.3997

eV/atom

Volume/atom

18.72

Å³

c/a Ratio

1.9485

Electronic Properties

Metallic

Non-metal

Band Gap

1.704

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

75.663

GPa

G_VRH

35.872

GPa

Young's Modulus E

92.930

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.109

Vickers Hardness Est.

3.782

GPa

Ductility

Brittle

Anisotropy

0.709

Lame λ

51.748

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7090

Homogeneous Poisson ν

0.2950

Debye Temperature

356.8

Sound Velocity

3,182.8

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (6)

aaabnfax aaaclspr aaadeaog aaadsoke aaaenhcz aaafscmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7885

Reference Citation

The crystal structure and related material properties of AlAgS2 were obtained from the Materials Project database (MP-ID: mp-7885, 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_AlAgS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54026351
_cell_length_b   3.54026351
_cell_length_c   6.89818300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAgS2
_chemical_formula_sum   'Al1 Ag1 S2'
_cell_volume   74.87495279
_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
  Al  Al0  1  0.00000000  0.00000000  0.00828700  1.0
  Ag  Ag1  1  0.33333300  0.66666700  0.54321600  1.0
  S  S2  1  0.33333300  0.66666700  0.18869900  1.0
  S  S3  1  0.66666700  0.33333300  0.80479900  1.0

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