BOs

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-997617 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BOs

MP-ID

mp-997617

Elements

Sites

Density

16.1071

g/cm³

Volume

20.73

Å³

Cell a

2.8688

Cell b

2.8883

Cell c

2.8883

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
31.18	2.8688	68.8	(1,0,-1,0)
35.90	2.5013	100.0	(0,1,-1,0)
35.90	2.5013	50.0	(0,1,-1,-1)
48.27	1.8853	94.9	(1,1,-2,0)
48.27	1.8853	47.5	(1,1,-2,-1)
64.53	1.4441	10.3	(0,1,-1,1)
64.53	1.4441	20.7	(0,1,-1,-2)
65.02	1.4344	10.1	(2,0,-2,0)
73.40	1.2899	12.4	(1,1,-2,1)
73.40	1.2899	24.9	(1,2,-3,-1)
76.11	1.2507	11.7	(0,2,-2,0)
76.11	1.2507	5.8	(0,2,-2,-2)
76.57	1.2443	34.5	(2,1,-3,0)
84.51	1.1465	19.5	(1,2,-3,0)
84.51	1.1465	9.7	(1,2,-3,-2)

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Energy Properties

Formation Energy/atom

-0.27236

eV/atom

Energy/atom

-30.43815

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.4381

eV/atom

Volume/atom

10.36

Å³

c/a Ratio

1.0068

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

354.637

GPa

G_VRH

212.354

GPa

Young's Modulus E

531.063

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.670

Vickers Hardness Est.

22.222

GPa

Ductility

Ductile

Anisotropy

0.115

Lame λ

213.068

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

B · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1150

Homogeneous Poisson ν

0.2500

Debye Temperature

550.3

Sound Velocity

4,031.3

m/s

Homogeneity

0.2500

Related Tasks

Related computation task IDs (5)

aaacijdg aaadreyg aaaegtni aaaetsuq aaafsjff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997617

Reference Citation

The crystal structure and related material properties of BOs were obtained from the Materials Project database (MP-ID: mp-997617, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86884067
_cell_length_b   2.88828697
_cell_length_c   2.88828697
_cell_angle_alpha   119.99997814
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BOs
_chemical_formula_sum   'B1 Os1'
_cell_volume   20.72611183
_cell_formula_units_Z   1
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  0.50000000  0.66666700  0.33333300  1.0
  Os  Os1  1  0.00000000  -0.00000000  -0.00000000  1.0

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