Navigation

HEAS Data Platform · Materials Science Database

PrBS3

Elasticity Data ELA

MP-ID: mp-862754 · Space group: Pna2_1 (#33)

Basic Information

Formula
PrBS3
MP-ID
mp-862754
Elements
3
Sites
20
Density
3.9679
g/cm³
Volume
415.00
ų
Cell a
7.6674
Å
Cell b
6.0290
Å
Cell c
8.9775
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
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
17.72 5.0051 41.2 (0,1,1)
18.72 4.7393 67.9 (1,1,0)
19.78 4.4887 64.1 (0,0,2)
21.20 4.1912 85.8 (1,1,1)
25.26 3.5257 100.0 (2,0,1)
27.37 3.2590 31.9 (1,1,2)
27.57 3.2351 1.3 (2,1,0)
29.35 3.0435 3.5 (2,1,1)
29.63 3.0145 13.1 (0,2,0)
30.67 2.9152 29.9 (2,0,2)
31.90 2.8055 1.5 (1,2,0)
33.46 2.6778 82.6 (1,2,1)
34.16 2.6245 45.9 (2,1,2)
35.48 2.5303 62.7 (1,1,3)
35.88 2.5025 29.9 (0,2,2)
37.82 2.3790 53.7 (1,2,2)
37.97 2.3697 2.3 (2,2,0)
38.15 2.3589 53.3 (2,0,3)
38.25 2.3531 29.0 (3,1,0)
39.32 2.2912 30.4 (2,2,1)
39.59 2.2762 41.2 (3,1,1)
40.18 2.2444 31.5 (0,0,4)
43.42 2.0841 13.7 (3,1,2)
44.25 2.0467 21.3 (1,2,3)
Get direct link

Energy Properties

Formation Energy/atom
-1.55080
eV/atom
Energy/atom
-6.32822
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.6356
eV/atom
Volume/atom
20.75
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.428
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
52.732
GPa
GVRH
22.607
GPa
Young's Modulus E
59.341
GPa
Poisson Ratio ν
0.312
Pugh Ratio K/G
2.333
Vickers Hardness Est.
1.602
GPa
Ductility
Brittle
Anisotropy
1.324
Lame λ
37.661
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
0.200

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3240
Homogeneous Poisson ν
0.3120
Debye Temperature
382.7
K
Sound Velocity
2,670.4
m/s
Homogeneity
0.3120

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862754
Reference Citation

The crystal structure and related material properties of PrBS3 were obtained from the Materials Project database (MP-ID: mp-862754, 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_PrBS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66742708
_cell_length_b   6.02901654
_cell_length_c   8.97746712
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBS3
_chemical_formula_sum   'Pr4 B4 S12'
_cell_volume   415.00177371
_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
  Pr  Pr0  1  0.88577626  0.07165827  0.43299727  1.0
  Pr  Pr1  1  0.11422374  0.92834173  0.93299627  1.0
  Pr  Pr2  1  0.61422474  0.57165827  0.93299627  1.0
  Pr  Pr3  1  0.38577526  0.42834173  0.43299727  1.0
  B  B4  1  0.85360207  0.59626214  0.60458942  1.0
  B  B5  1  0.14639693  0.40373986  0.10458842  1.0
  B  B6  1  0.64639693  0.09626214  0.10458842  1.0
  B  B7  1  0.35360307  0.90373986  0.60458942  1.0
  S  S8  1  0.82708981  0.83508056  0.72649928  1.0
  S  S9  1  0.17291019  0.16491944  0.22649928  1.0
  S  S10  1  0.67290919  0.33508056  0.22649928  1.0
  S  S11  1  0.32709081  0.66491944  0.72649928  1.0
  S  S12  1  0.20383402  0.13373348  0.63537939  1.0
  S  S13  1  0.79616698  0.86626452  0.13537939  1.0
  S  S14  1  0.29616698  0.63373348  0.13537939  1.0
  S  S15  1  0.70383302  0.36626652  0.63537939  1.0
  S  S16  1  -0.00185820  0.59535181  0.44635564  1.0
  S  S17  1  0.00185720  0.40464919  0.94635464  1.0
  S  S18  1  0.50185820  0.09535181  0.94635464  1.0
  S  S19  1  0.49814280  0.90464919  0.44635564  1.0
Get direct link