BP

弹性数据 ELA

MP-ID: mp-1008559 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

MP-ID

mp-1008559

Elements

Sites

Density

2.9798

g/cm³

Volume

46.57

Å³

Cell a

3.1883

Cell b

3.1883

Cell c

5.2901

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 22)

2θ	d (Å)	I	hkl
32.43	2.7612	27.9	(0,1,-1,0)
32.43	2.7612	55.8	(1,0,-1,0)
33.89	2.6450	64.5	(0,0,0,2)
36.72	2.4478	50.0	(0,1,-1,1)
36.72	2.4478	100.0	(1,0,-1,1)
47.61	1.9101	11.1	(0,1,-1,2)
47.61	1.9101	22.2	(1,0,-1,2)
57.84	1.5942	34.6	(1,1,-2,0)
57.84	1.5942	17.3	(2,-1,-1,0)
62.50	1.4862	18.7	(0,1,-1,3)
62.50	1.4862	37.4	(1,0,-1,3)
67.89	1.3806	2.7	(0,2,-2,0)
67.89	1.3806	5.3	(2,0,-2,0)
68.75	1.3654	28.7	(1,1,-2,2)
68.75	1.3654	14.4	(2,-1,-1,2)
70.49	1.3358	7.1	(0,2,-2,1)
70.49	1.3358	14.2	(2,0,-2,1)
71.31	1.3225	3.8	(0,0,0,4)
78.08	1.2239	2.6	(0,2,-2,2)
78.08	1.2239	5.1	(2,0,-2,2)
80.53	1.1928	1.4	(0,1,-1,4)
80.53	1.1928	2.8	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.46923

eV/atom

Energy/atom

-8.64344

eV/atom

Energy above Hull

0.0141

eV/atom

Uncorrected Energy

-8.6434

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.6592

Electronic Properties

Metallic

Non-metal

Band Gap

1.076

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

162.161

GPa

G_VRH

162.369

GPa

Young's Modulus E

365.213

GPa

Poisson Ratio ν

0.125

Pugh Ratio K/G

0.999

Vickers Hardness Est.

36.339

GPa

Ductility

Ductile

Anisotropy

0.142

Lame λ

53.915

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

1.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1420

Homogeneous Poisson ν

0.1250

Debye Temperature

1,062.2

Sound Velocity

8,088.0

m/s

Homogeneity

0.1250

Related Tasks

Related computation task IDs (6)

aaacirgo aaaclnwx aaaehgei aaaemywq aaafalve aaafxguw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008559

Reference Citation

The crystal structure and related material properties of BP were obtained from the Materials Project database (MP-ID: mp-1008559, 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_BP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18831404
_cell_length_b   3.18831723
_cell_length_c   5.29007353
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99996688
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BP
_chemical_formula_sum   'B2 P2'
_cell_volume   46.57095066
_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  0.66666783  0.33333767  0.50040734  1.0
  B  B1  1  0.33333217  0.66666233  0.00040734  1.0
  P  P2  1  0.66666552  0.33332905  0.87459266  1.0
  P  P3  1  0.33333448  0.66667095  0.37459266  1.0

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