Ir2S3

Elasticity Data ELA

MP-ID: mp-861979 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Ir2S3

MP-ID

mp-861979

Elements

Sites

Density

9.6932

g/cm³

Volume

164.67

Å³

Cell a

6.0120

Cell b

6.0120

Cell c

6.3027

α Angle

118.49

β Angle

61.51

γ Angle

120.00

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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
20.44	4.3459	17.6	(1,-1,0)
20.44	4.3459	35.3	(1,0,1)
28.38	3.1447	46.8	(1,-1,2)
28.38	3.1446	93.7	(1,0,-1)
29.72	3.0060	100.0	(2,-1,1)
29.72	3.0060	50.0	(1,1,0)
34.09	2.6304	11.7	(0,0,2)
34.36	2.6100	4.2	(2,-1,2)
34.36	2.6100	2.1	(2,-1,0)
34.36	2.6100	2.1	(1,-2,0)
34.36	2.6100	4.2	(1,1,1)
36.34	2.4722	2.0	(2,-2,2)
36.34	2.4722	2.0	(2,0,0)
36.34	2.4722	2.0	(0,2,0)
41.56	2.1729	21.3	(2,-2,0)
41.56	2.1729	42.6	(2,0,2)
45.84	1.9795	31.8	(2,-1,3)
45.84	1.9795	31.8	(2,-1,-1)
45.84	1.9795	31.8	(1,1,2)
47.63	1.9094	2.4	(3,-2,1)
47.63	1.9094	2.4	(3,-1,2)
47.63	1.9094	2.4	(2,1,1)
49.40	1.8448	6.0	(1,0,3)
49.40	1.8448	3.0	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-0.48725

eV/atom

Energy/atom

-26.25141

eV/atom

Energy above Hull

0.0008

eV/atom

Uncorrected Energy

-26.2514

eV/atom

Volume/atom

16.47

Å³

c/a Ratio

1.0484

Electronic Properties

Metallic

Non-metal

Band Gap

1.138

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

165.426

GPa

G_VRH

71.569

GPa

Young's Modulus E

187.646

GPa

Poisson Ratio ν

0.311

Pugh Ratio K/G

2.311

Vickers Hardness Est.

6.127

GPa

Ductility

Brittle

Anisotropy

1.561

Lame λ

117.713

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.5610

Homogeneous Poisson ν

0.3110

Debye Temperature

355.6

Sound Velocity

3,039.4

m/s

Homogeneity

0.3110

Related Tasks

Related computation task IDs (6)

aaacejaw aaacmyme aaadumzl aaaemphi aaaepjlt aaafbgwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-861979

Reference Citation

The crystal structure and related material properties of Ir2S3 were obtained from the Materials Project database (MP-ID: mp-861979, 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_Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01202360
_cell_length_b   6.01202310
_cell_length_c   6.30272364
_cell_angle_alpha   118.48585418
_cell_angle_beta   61.51414714
_cell_angle_gamma   120.00027858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2S3
_chemical_formula_sum   'Ir4 S6'
_cell_volume   164.67315691
_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
  Ir  Ir0  1  0.64819549  0.35180426  0.05541545  1.0
  Ir  Ir1  1  0.85180395  0.14819528  0.44458593  1.0
  Ir  Ir2  1  0.14819505  0.85180372  0.55541407  1.0
  Ir  Ir3  1  0.35180451  0.64819474  0.94458555  1.0
  S  S4  1  0.54665176  0.74999826  0.24999484  1.0
  S  S5  1  0.25000589  0.04665449  0.25000142  1.0
  S  S6  1  0.95334872  0.45335091  0.24999810  1.0
  S  S7  1  0.04665128  0.54665009  0.75000290  1.0
  S  S8  1  0.74999311  0.95334551  0.74999958  1.0
  S  S9  1  0.45334624  0.25000174  0.75000616  1.0

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