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PrBrO2

Elasticity Data ELA

MP-ID: mp-1025461 · Space group: P2_1/m (#11)

Basic Information

Formula
PrBrO2
MP-ID
mp-1025461
Elements
3
Sites
8
Density
5.5801
g/cm³
Volume
150.46
ų
Cell a
4.4528
Å
Cell b
5.1745
Å
Cell c
6.8080
Å
α Angle
73.58
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
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
13.56 6.5303 13.6 (0,0,1)
17.87 4.9634 9.8 (0,1,0)
19.16 4.6326 12.6 (0,1,1)
24.19 3.6789 14.4 (1,0,1)
25.43 3.5031 8.5 (0,1,-1)
26.90 3.3145 100.0 (1,1,0)
27.79 3.2103 1.5 (1,1,1)
28.15 3.1702 60.6 (0,1,2)
32.52 2.7532 5.4 (1,1,-1)
34.05 2.6331 64.3 (1,0,2)
34.74 2.5825 1.8 (1,1,2)
34.86 2.5740 2.6 (0,2,1)
36.20 2.4817 26.8 (0,2,0)
36.99 2.4305 22.6 (0,1,-2)
38.88 2.3163 4.9 (0,2,2)
40.52 2.2264 31.8 (2,0,0)
41.48 2.1768 6.1 (0,0,3)
41.66 2.1678 16.6 (1,2,0)
42.37 2.1334 9.9 (1,1,-2)
42.92 2.1073 1.3 (2,0,1)
44.07 2.0549 32.8 (1,2,2)
44.61 2.0314 2.0 (2,1,0)
45.19 2.0067 2.6 (2,1,1)
45.32 2.0010 8.0 (1,1,3)
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Energy Properties

Formation Energy/atom
-2.20645
eV/atom
Energy/atom
-6.28854
eV/atom
Energy above Hull
0.1823
eV/atom
Uncorrected Energy
-6.0560
eV/atom
Volume/atom
18.81
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.087
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
60.485
GPa
GVRH
24.082
GPa
Young's Modulus E
63.781
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.512
Vickers Hardness Est.
1.379
GPa
Ductility
Brittle
Anisotropy
1.503
Lame λ
44.430
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.5030
Homogeneous Poisson ν
0.3240
Homogeneity
0.3240

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025461
Reference Citation

The crystal structure and related material properties of PrBrO2 were obtained from the Materials Project database (MP-ID: mp-1025461, 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_PrBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45278200
_cell_length_b   5.17450100
_cell_length_c   6.80798670
_cell_angle_alpha   73.57778471
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrBrO2
_chemical_formula_sum   'Pr2 Br2 O4'
_cell_volume   150.46302295
_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
  Pr  Pr0  1  0.25000000  0.19507900  0.65491500  1.0
  Pr  Pr1  1  0.75000000  0.80492100  0.34508500  1.0
  Br  Br2  1  0.25000000  0.21996800  0.09862500  1.0
  Br  Br3  1  0.75000000  0.78003200  0.90137500  1.0
  O  O4  1  0.25000000  0.75139800  0.54603200  1.0
  O  O5  1  0.75000000  0.24860200  0.45396800  1.0
  O  O6  1  0.25000000  0.61672700  0.37735200  1.0
  O  O7  1  0.75000000  0.38327300  0.62264800  1.0
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