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PbBr2

Elasticity Data ELA

MP-ID: mp-862868 · Space group: P4_2/mnm (#136)

Basic Information

Formula
PbBr2
MP-ID
mp-862868
Elements
2
Sites
6
Density
5.2662
g/cm³
Volume
231.45
ų
Cell a
7.1069
Å
Cell b
7.1069
Å
Cell c
4.5825
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.65 5.0253 100.0 (1,1,0)
23.09 3.8513 50.2 (1,0,1)
25.06 3.5534 4.4 (2,0,0)
26.32 3.3861 36.4 (1,1,1)
28.08 3.1783 12.3 (2,1,0)
34.34 2.6116 99.4 (2,1,1)
35.73 2.5127 35.3 (2,2,0)
39.32 2.2913 19.2 (0,0,2)
40.12 2.2474 14.3 (3,1,0)
40.96 2.2032 1.7 (2,2,1)
42.98 2.1044 50.8 (3,0,1)
43.40 2.0848 21.2 (1,1,2)
44.92 2.0178 6.0 (3,1,1)
46.05 1.9711 1.1 (3,2,0)
47.20 1.9257 2.0 (2,0,2)
49.01 1.8586 5.1 (2,1,2)
50.40 1.8107 5.7 (3,2,1)
51.43 1.7767 8.3 (4,0,0)
53.14 1.7237 5.1 (4,1,0)
54.17 1.6930 21.6 (2,2,2)
54.80 1.6751 10.8 (3,3,0)
57.09 1.6133 14.3 (4,1,1)
57.44 1.6044 10.4 (3,1,2)
58.04 1.5891 5.4 (4,2,0)
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Energy Properties

Formation Energy/atom
-1.28249
eV/atom
Energy/atom
-3.61133
eV/atom
Energy above Hull
0.0109
eV/atom
Uncorrected Energy
-28.6450
eV/atom
Volume/atom
38.58
ų
c/a Ratio
0.6448

Electronic Properties

Metallic
Non-metal
Band Gap
2.575
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
24.977
GPa
GVRH
7.332
GPa
Young's Modulus E
20.036
GPa
Poisson Ratio ν
0.366
Pugh Ratio K/G
3.407
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.001
Lame λ
20.089
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.0010
Homogeneous Poisson ν
0.3660
Debye Temperature
141.7
K
Sound Velocity
1,329.6
m/s
Homogeneity
0.3660

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-862868
Reference Citation

The crystal structure and related material properties of PbBr2 were obtained from the Materials Project database (MP-ID: mp-862868, 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_PbBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10686483
_cell_length_b   7.10686483
_cell_length_c   4.58252113
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbBr2
_chemical_formula_sum   'Pb2 Br4'
_cell_volume   231.45181296
_cell_formula_units_Z   2
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
  Pb  Pb0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pb  Pb1  1  0.50000000  0.50000000  0.49999900  1.0
  Br  Br2  1  0.30115605  0.30115605  0.00000000  1.0
  Br  Br3  1  0.69884495  0.69884495  -0.00000000  1.0
  Br  Br4  1  0.80115405  0.19884395  0.49999900  1.0
  Br  Br5  1  0.19884395  0.80115405  0.49999900  1.0
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