SbIrS

Elasticity Data ELA

MP-ID: mp-9270 · Space group: Pca2_1 (#29)

Materials Project API

Basic Information

Formula

SbIrS

MP-ID

mp-9270

Elements

Sites

Density

10.2400

g/cm³

Volume

224.46

Å³

Cell a

6.0813

Cell b

6.0671

Cell c

6.0836

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pca2_1

Point Group

mm2

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
14.60	6.0671	7.8	(0,1,0)
20.68	4.2951	5.6	(1,1,0)
25.38	3.5087	100.0	(1,1,1)
29.36	3.0418	51.2	(0,0,2)
29.37	3.0406	41.2	(2,0,0)
29.44	3.0336	41.8	(0,2,0)
32.93	2.7198	29.2	(2,0,1)
32.94	2.7192	16.9	(0,1,2)
33.00	2.7146	17.8	(1,2,0)
36.19	2.4823	14.6	(1,1,2)
36.19	2.4819	16.8	(2,1,1)
36.24	2.4790	30.4	(1,2,1)
42.02	2.1505	28.6	(2,0,2)
42.07	2.1480	28.2	(0,2,2)
42.07	2.1476	27.5	(2,2,0)
44.75	2.0253	5.0	(1,2,2)
44.75	2.0251	1.6	(2,2,1)
47.37	1.9190	1.1	(1,3,0)
49.72	1.8338	57.4	(1,1,3)
49.74	1.8332	56.5	(3,1,1)
49.83	1.8301	52.5	(1,3,1)
52.13	1.7544	29.4	(2,2,2)
54.38	1.6871	5.7	(2,0,3)
54.44	1.6854	5.6	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.59057

eV/atom

Energy/atom

-29.29047

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-29.2905

eV/atom

Volume/atom

18.70

Å³

c/a Ratio

1.0004

Electronic Properties

Metallic

Non-metal

Band Gap

1.033

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

142.102

GPa

G_VRH

87.554

GPa

Young's Modulus E

217.908

GPa

Poisson Ratio ν

0.244

Pugh Ratio K/G

1.623

Vickers Hardness Est.

12.530

GPa

Ductility

Ductile

Anisotropy

0.213

Lame λ

83.733

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2130

Homogeneous Poisson ν

0.2440

Debye Temperature

363.8

Sound Velocity

3,244.2

m/s

Homogeneity

0.2440

Related Tasks

Related computation task IDs (6)

aaacllyk aaadncyc aaadsyqg aaaeknev aaaetzio aaafixta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9270

Reference Citation

The crystal structure and related material properties of SbIrS were obtained from the Materials Project database (MP-ID: mp-9270, 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_SbIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08126230
_cell_length_b   6.06713006
_cell_length_c   6.08358891
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbIrS
_chemical_formula_sum   'Sb4 Ir4 S4'
_cell_volume   224.45893630
_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
  Sb  Sb0  1  0.38009404  0.63434003  0.38259024  1.0
  Sb  Sb1  1  0.61990596  0.36565997  0.88259024  1.0
  Sb  Sb2  1  0.11990596  0.63434003  0.88259024  1.0
  Sb  Sb3  1  0.88009404  0.36565997  0.38259024  1.0
  Ir  Ir4  1  0.50977324  0.76512766  0.99947275  1.0
  Ir  Ir5  1  0.49022676  0.23487234  0.49947275  1.0
  Ir  Ir6  1  0.99022676  0.76512766  0.49947275  1.0
  Ir  Ir7  1  0.00977324  0.23487234  0.99947275  1.0
  S  S8  1  0.11750900  0.12676873  0.62013700  1.0
  S  S9  1  0.88249100  0.87323127  0.12013700  1.0
  S  S10  1  0.38249100  0.12676873  0.12013700  1.0
  S  S11  1  0.61750900  0.87323127  0.62013700  1.0

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