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B6O

Elasticity Data ELA

MP-ID: mp-1346 · Space group: R-3m (#166)

Basic Information

Formula
B6O
MP-ID
mp-1346
Elements
2
Sites
14
Density
2.6218
g/cm³
Volume
102.43
ų
Cell a
5.1360
Å
Cell b
5.1360
Å
Cell c
5.1360
Å
α Angle
63.12
°
β Angle
63.12
°
γ Angle
63.12
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
20.40 4.3535 4.3 (0,1,0)
20.40 4.3535 2.2 (1,0,0)
21.72 4.0919 85.6 (1,1,1)
23.99 3.7096 15.5 (1,1,0)
33.33 2.6882 13.9 (1,0,-1)
35.02 2.5624 100.0 (1,2,1)
35.02 2.5624 50.0 (2,1,1)
39.39 2.2873 33.5 (1,1,-1)
39.39 2.2873 67.1 (1,-1,1)
40.14 2.2468 3.4 (2,1,0)
41.48 2.1768 1.5 (2,0,0)
41.58 2.1717 6.0 (2,2,1)
49.12 1.8548 7.4 (2,2,0)
52.53 1.7421 1.6 (2,0,-1)
54.30 1.6893 2.4 (1,3,1)
54.30 1.6893 1.2 (3,1,1)
56.04 1.6411 2.0 (2,3,2)
56.04 1.6411 4.0 (3,2,2)
63.87 1.4574 14.7 (3,3,2)
63.87 1.4574 7.4 (3,2,3)
64.18 1.4512 10.9 (2,2,-1)
64.18 1.4512 5.4 (3,0,0)
65.23 1.4304 16.8 (3,2,0)
65.23 1.4304 16.8 (3,0,2)
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Energy Properties

Formation Energy/atom
-0.80527
eV/atom
Energy/atom
-7.23732
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.9082
eV/atom
Volume/atom
7.32
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.856
eV
Direct Gap
Yes
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
228.689
GPa
GVRH
207.712
GPa
Young's Modulus E
478.321
GPa
Poisson Ratio ν
0.151
Pugh Ratio K/G
1.101
Vickers Hardness Est.
37.538
GPa
Ductility
Ductile
Anisotropy
0.190
Lame λ
90.214
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.857
Element Family
Metalloid-Nonmetal
Solute Fraction
0.143
Interstitial Fraction
0.857

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1900
Homogeneous Poisson ν
0.1510
Debye Temperature
1,613.4
K
Sound Velocity
9,777.5
m/s
Homogeneity
0.1510

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1346
Reference Citation

The crystal structure and related material properties of B6O were obtained from the Materials Project database (MP-ID: mp-1346, 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_B6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13603260
_cell_length_b   5.13603308
_cell_length_c   5.13603291
_cell_angle_alpha   63.12215072
_cell_angle_beta   63.12215393
_cell_angle_gamma   63.12214626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B6O
_chemical_formula_sum   'B12 O2'
_cell_volume   102.43459586
_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
  B  B0  1  0.79861792  0.32391046  0.79861792  1.0
  B  B1  1  0.79861792  0.79861792  0.32391046  1.0
  B  B2  1  0.32391046  0.79861792  0.79861792  1.0
  B  B3  1  0.67608954  0.20138208  0.20138208  1.0
  B  B4  1  0.20138208  0.67608954  0.20138208  1.0
  B  B5  1  0.20138208  0.20138208  0.67608954  1.0
  B  B6  1  0.99779645  0.66660797  0.99779645  1.0
  B  B7  1  0.99779645  0.99779645  0.66660797  1.0
  B  B8  1  0.66660797  0.99779645  0.99779645  1.0
  B  B9  1  0.33339203  0.00220355  0.00220355  1.0
  B  B10  1  0.00220355  0.33339203  0.00220355  1.0
  B  B11  1  0.00220355  0.00220355  0.33339203  1.0
  O  O12  1  0.37789722  0.37789722  0.37789722  1.0
  O  O13  1  0.62210278  0.62210278  0.62210278  1.0
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