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SbCl3

Elasticity Data ELA

MP-ID: mp-22872 · Space group: Pnma (#62)

Basic Information

Formula
SbCl3
MP-ID
mp-22872
Elements
2
Sites
16
Density
3.0655
g/cm³
Volume
494.28
ų
Cell a
6.4459
Å
Cell b
8.2800
Å
Cell c
9.2610
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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 24)
2θd (Å)Ihkl
17.44 5.0863 100.0 (1,1,0)
19.17 4.6305 29.1 (0,0,2)
21.46 4.1400 19.1 (0,2,0)
23.54 3.7796 3.8 (0,2,1)
26.02 3.4241 35.8 (1,1,2)
27.35 3.2604 1.5 (1,2,1)
27.68 3.2229 9.0 (2,0,0)
28.93 3.0863 52.5 (0,2,2)
29.75 3.0034 9.7 (2,1,0)
31.31 2.8569 14.5 (2,1,1)
32.15 2.7842 6.2 (1,0,3)
32.16 2.7837 8.3 (1,2,2)
33.89 2.6453 12.4 (2,0,2)
33.97 2.6390 8.1 (1,1,3)
35.29 2.5432 12.1 (2,2,0)
35.38 2.5372 4.3 (1,3,0)
35.63 2.5198 2.0 (2,1,2)
36.30 2.4748 2.2 (0,2,3)
36.64 2.4524 2.2 (2,2,1)
36.73 2.4470 4.4 (1,3,1)
38.90 2.3152 8.8 (0,0,4)
40.47 2.2291 15.4 (2,2,2)
40.54 2.2251 29.6 (1,3,2)
42.92 2.1072 12.6 (1,1,4)
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Energy Properties

Formation Energy/atom
-1.32927
eV/atom
Energy/atom
-3.74793
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.9852
eV/atom
Volume/atom
30.89
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.748
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
1.673
GPa
GVRH
1.336
GPa
Young's Modulus E
3.165
GPa
Poisson Ratio ν
0.185
Pugh Ratio K/G
1.252
Vickers Hardness Est.
0.000
GPa
Ductility
Ductile
Anisotropy
4.908
Lame λ
0.782
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cl · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.9080
Homogeneous Poisson ν
0.1850
Debye Temperature
85.1
K
Sound Velocity
727.6
m/s
Homogeneity
0.1850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22872
Reference Citation

The crystal structure and related material properties of SbCl3 were obtained from the Materials Project database (MP-ID: mp-22872, 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_SbCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44585618
_cell_length_b   8.28003096
_cell_length_c   9.26096973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbCl3
_chemical_formula_sum   'Sb4 Cl12'
_cell_volume   494.27544600
_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  0.98126387  0.01274399  0.75000000  1.0
  Sb  Sb1  1  0.48126387  0.48725601  0.25000000  1.0
  Sb  Sb2  1  0.51873613  0.51274399  0.75000000  1.0
  Sb  Sb3  1  0.01873613  0.98725601  0.25000000  1.0
  Cl  Cl4  1  0.12967108  0.17311270  0.43276088  1.0
  Cl  Cl5  1  0.62967108  0.32688730  0.56723912  1.0
  Cl  Cl6  1  0.37032892  0.67311270  0.06723912  1.0
  Cl  Cl7  1  0.87032892  0.82688730  0.93276088  1.0
  Cl  Cl8  1  0.66743321  0.06977486  0.25000000  1.0
  Cl  Cl9  1  0.16743321  0.43022514  0.75000000  1.0
  Cl  Cl10  1  0.83256679  0.56977486  0.25000000  1.0
  Cl  Cl11  1  0.33256679  0.93022514  0.75000000  1.0
  Cl  Cl12  1  0.12967108  0.17311270  0.06723912  1.0
  Cl  Cl13  1  0.62967108  0.32688730  0.93276088  1.0
  Cl  Cl14  1  0.37032892  0.67311270  0.43276088  1.0
  Cl  Cl15  1  0.87032892  0.82688730  0.56723912  1.0
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