Navigation

HEAS Data Platform · Materials Science Database

H5BrO2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673439 · Space group: P1 (#1)

Basic Information

Formula
H5BrO2
MP-ID
mp-673439
Elements
3
Sites
32
Density
2.1084
g/cm³
Volume
368.40
ų
Cell a
4.3904
Å
Cell b
12.4338
Å
Cell c
6.9845
Å
α Angle
91.49
°
β Angle
104.82
°
γ Angle
90.67
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic 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
7.11 12.4273 2.2 (0,1,0)
14.25 6.2137 55.0 (0,2,0)
14.75 6.0071 7.3 (0,1,-1)
15.13 5.8576 11.1 (0,1,1)
19.12 4.6413 100.0 (0,2,-1)
19.71 4.5044 75.4 (0,2,1)
20.93 4.2436 41.7 (1,0,0)
21.45 4.1424 4.7 (0,3,0)
21.70 4.0964 4.4 (1,0,-1)
22.27 3.9927 1.3 (1,1,0)
22.86 3.8907 9.5 (1,-1,-1)
22.86 3.8903 12.2 (1,1,-1)
24.88 3.5788 25.3 (0,3,-1)
25.19 3.5359 21.6 (1,-2,0)
25.57 3.4841 54.4 (0,3,1)
25.65 3.4736 16.7 (1,2,0)
26.05 3.4203 43.3 (1,-2,-1)
26.06 3.4198 17.6 (1,2,-1)
26.41 3.3746 7.5 (0,0,2)
27.17 3.2817 12.6 (0,1,-2)
27.55 3.2381 2.3 (1,0,1)
27.60 3.2322 16.7 (0,1,2)
28.28 3.1558 4.4 (1,-1,1)
28.69 3.1115 8.2 (1,1,1)
Get direct link

Energy Properties

Formation Energy/atom
1.08023
eV/atom
Energy/atom
-2.48336
eV/atom
Energy above Hull
2.1696
eV/atom
Uncorrected Energy
-2.3116
eV/atom
Volume/atom
11.51
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0019
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
67.358%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5409
smaller = more stable mixing
VEC
2.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.320
Family
H-rich Multi-Component
Matrix Element
H · 0.625

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-673439
Reference Citation

The crystal structure and related material properties of H5BrO2 were obtained from the Materials Project database (MP-ID: mp-673439, 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_H5BrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39039900
_cell_length_b   12.43378394
_cell_length_c   6.98451585
_cell_angle_alpha   91.49197774
_cell_angle_beta   104.81983025
_cell_angle_gamma   90.67464664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   H5BrO2
_chemical_formula_sum   'H20 Br4 O8'
_cell_volume   368.40433842
_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
  H  H0  1  0.71834500  0.58410700  0.30386300  1.0
  H  H1  1  0.48300400  0.66860100  0.39662900  1.0
  H  H2  1  0.41635000  0.42030500  0.35670300  1.0
  H  H3  1  0.59039500  0.07680000  0.84062700  1.0
  H  H4  1  0.53768100  0.84358200  0.89136800  1.0
  H  H5  1  0.29001300  0.90137200  0.79338400  1.0
  H  H6  1  0.58255500  0.56155900  0.64315600  1.0
  H  H7  1  0.27777700  0.40546500  0.69787100  1.0
  H  H8  1  0.42009600  0.93822300  0.14618800  1.0
  H  H9  1  0.74321600  0.09554500  0.18318300  1.0
  H  H10  1  0.25718100  0.89229600  0.38597000  1.0
  H  H11  1  0.21940500  0.79163600  0.50124400  1.0
  H  H12  1  0.73494000  0.60196100  0.89310800  1.0
  H  H13  1  0.75685400  0.71007200  0.00868700  1.0
  H  H14  1  0.50803900  0.31698400  0.60121500  1.0
  H  H15  1  0.88181100  0.21944400  0.55894700  1.0
  H  H16  1  0.57553700  0.07217000  0.51046600  1.0
  H  H17  1  0.27390300  0.40659800  0.10821900  1.0
  H  H18  1  0.23392100  0.30470100  0.99007800  1.0
  H  H19  1  0.46641900  0.18149900  0.09620400  1.0
  Br  Br20  1  0.04222800  0.65389000  0.17145500  1.0
  Br  Br21  1  0.97771400  0.80575700  0.65586000  1.0
  Br  Br22  1  0.97093900  0.34363900  0.83538600  1.0
  Br  Br23  1  0.06442600  0.15207300  0.32788400  1.0
  O  O24  1  0.58600200  0.54997500  0.37044200  1.0
  O  O25  1  0.42364900  0.95328000  0.85964500  1.0
  O  O26  1  0.40431600  0.43605900  0.62953100  1.0
  O  O27  1  0.58338700  0.05727500  0.12280200  1.0
  O  O28  1  0.36318000  0.82395300  0.43860000  1.0
  O  O29  1  0.67673900  0.70933500  0.93417200  1.0
  O  O30  1  0.65347500  0.17956300  0.56467500  1.0
  O  O31  1  0.35060700  0.31487000  0.05997400  1.0
Get direct link