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SBr3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-974330 · Space group: I4/mmm (#139)

Basic Information

Formula
SBr3
MP-ID
mp-974330
Elements
2
Sites
4
Density
3.6858
g/cm³
Volume
122.44
ų
Cell a
8.5723
Å
Cell b
8.5723
Å
Cell c
8.5723
Å
α Angle
153.82
°
β Angle
153.82
°
γ Angle
37.36
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.90 8.1206 10.5 (1,1,-1)
21.89 4.0603 83.1 (2,2,-2)
23.56 3.7766 7.8 (1,0,-1)
28.28 3.1553 5.1 (2,1,-2)
32.61 2.7457 1.8 (1,-1,0)
34.48 2.6011 100.0 (2,0,-1)
36.05 2.4915 2.7 (3,2,-3)
39.62 2.2745 2.1 (3,1,-2)
44.63 2.0302 11.8 (4,4,-4)
45.54 1.9917 1.5 (4,3,-4)
46.79 1.9415 20.5 (1,-1,1)
47.15 1.9276 40.0 (4,2,-3)
48.19 1.8883 1.2 (2,0,-2)
52.22 1.7516 29.3 (3,1,-3)
53.03 1.7267 1.9 (2,-1,-1)
55.58 1.6536 1.6 (3,0,-2)
60.45 1.5314 1.3 (4,1,-3)
66.65 1.4032 13.9 (5,3,-5)
66.94 1.3979 13.7 (6,4,-5)
68.33 1.3729 6.5 (2,-2,0)
69.44 1.3534 3.1 (6,6,-6)
72.71 1.3005 10.8 (4,0,-2)
78.83 1.2141 17.5 (3,-1,-2)
85.36 1.1372 7.3 (6,2,-4)
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Energy Properties

Formation Energy/atom
0.03763
eV/atom
Energy/atom
-2.22443
eV/atom
Energy above Hull
0.1934
eV/atom
Uncorrected Energy
-1.8239
eV/atom
Volume/atom
30.61
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0053
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

KVRH
16.635
GPa
GVRH
8.547
GPa
Young's Modulus E
21.892
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.946
Vickers Hardness Est.
0.219
GPa
Ductility
Brittle
Anisotropy
121.134
Lame λ
10.937
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.512
Family
Binary Alloy
Matrix Element
Br · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
121.1340
Homogeneous Poisson ν
0.2810
Debye Temperature
329.2
K
Sound Velocity
1,696.8
m/s
Homogeneity
0.2810

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-974330
Reference Citation

The crystal structure and related material properties of SBr3 were obtained from the Materials Project database (MP-ID: mp-974330, 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_SBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57226843
_cell_length_b   8.57226843
_cell_length_c   8.57226843
_cell_angle_alpha   153.81917120
_cell_angle_beta   153.81917120
_cell_angle_gamma   37.36248885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SBr3
_chemical_formula_sum   'S1 Br3'
_cell_volume   122.44288088
_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
  S  S0  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br1  1  0.75000000  0.25000000  0.50000000  1.0
  Br  Br2  1  0.25000000  0.75000000  0.50000000  1.0
  Br  Br3  1  0.50000000  0.50000000  0.00000000  1.0
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