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SbIrS

Elasticity Data ELA

MP-ID: mp-8630 · Space group: P2_13 (#198)

Basic Information

Formula
SbIrS
MP-ID
mp-8630
Elements
3
Sites
12
Density
10.2551
g/cm³
Volume
224.13
ų
Cell a
6.0744
Å
Cell b
6.0744
Å
Cell c
6.0744
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_13
Point Group
23
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
20.68 4.2952 7.7 (1,1,0)
25.40 3.5070 61.9 (1,1,1)
29.41 3.0372 71.2 (2,0,0)
32.97 2.7165 53.2 (2,1,0)
36.22 2.4798 27.7 (2,1,1)
42.07 2.1476 49.6 (2,2,0)
44.76 2.0248 1.9 (2,2,1)
47.32 1.9209 3.4 (3,1,0)
49.79 1.8315 100.0 (3,1,1)
52.16 1.7535 21.4 (2,2,2)
54.46 1.6847 8.6 (3,2,0)
56.70 1.6234 16.6 (3,2,1)
63.11 1.4733 2.0 (4,1,0)
65.16 1.4317 5.6 (4,1,1)
67.17 1.3936 14.0 (3,3,1)
69.16 1.3583 19.8 (4,2,0)
71.13 1.3255 9.2 (4,2,1)
73.07 1.2951 3.5 (3,3,2)
76.89 1.2399 15.7 (4,2,2)
80.65 1.1913 7.3 (4,3,1)
82.52 1.1690 30.8 (5,1,1)
86.23 1.1280 11.4 (4,3,2)
88.08 1.1090 5.1 (5,2,1)
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Energy Properties

Formation Energy/atom
-0.59332
eV/atom
Energy/atom
-29.29322
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2932
eV/atom
Volume/atom
18.68
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.397
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
140.919
GPa
GVRH
86.444
GPa
Young's Modulus E
215.307
GPa
Poisson Ratio ν
0.245
Pugh Ratio K/G
1.630
Vickers Hardness Est.
12.336
GPa
Ductility
Ductile
Anisotropy
0.205
Lame λ
83.290
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 AU
0.2050
Homogeneous Poisson ν
0.2450
Debye Temperature
361.4
K
Sound Velocity
3,221.5
m/s
Homogeneity
0.2450

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8630
Reference Citation

The crystal structure and related material properties of SbIrS were obtained from the Materials Project database (MP-ID: mp-8630, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_SbIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07434534
_cell_length_b   6.07434534
_cell_length_c   6.07434534
_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   224.12919778
_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  0.37784809  0.37784809  0.37784809  1.0
  Sb  Sb1  1  0.12215191  0.62215191  0.87784809  1.0
  Sb  Sb2  1  0.87784809  0.12215191  0.62215191  1.0
  Sb  Sb3  1  0.62215191  0.87784809  0.12215191  1.0
  Ir  Ir4  1  0.98825121  0.51174879  0.48825121  1.0
  Ir  Ir5  1  0.51174879  0.48825121  0.98825121  1.0
  Ir  Ir6  1  0.48825121  0.98825121  0.51174879  1.0
  Ir  Ir7  1  0.01174879  0.01174879  0.01174879  1.0
  S  S8  1  0.38344079  0.11655921  0.88344079  1.0
  S  S9  1  0.11655921  0.88344079  0.38344079  1.0
  S  S10  1  0.88344079  0.38344079  0.11655921  1.0
  S  S11  1  0.61655921  0.61655921  0.61655921  1.0
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