BAs

弹性数据 ELA

MP-ID: mp-984718 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

BAs

MP-ID

mp-984718

Elements

Sites

Density

5.0972

g/cm³

Volume

55.86

Å³

Cell a

3.3909

Cell b

3.3909

Cell c

5.6096

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 14)

2θ	d (Å)	I	hkl
30.44	2.9366	33.3	(1,0,-1,0)
31.91	2.8048	32.1	(0,0,0,2)
34.47	2.6017	100.0	(1,0,-1,1)
44.68	2.0283	18.6	(1,0,-1,2)
54.09	1.6955	24.6	(2,-1,-1,0)
58.52	1.5773	27.8	(1,0,-1,3)
63.34	1.4683	3.8	(2,0,-2,0)
64.19	1.4510	24.8	(2,-1,-1,2)
65.74	1.4205	15.3	(2,0,-2,1)
66.70	1.4024	3.1	(0,0,0,4)
72.69	1.3008	4.3	(2,0,-2,2)
75.06	1.2655	3.3	(1,0,-1,4)
83.76	1.1548	10.0	(2,0,-2,3)
87.98	1.1099	3.1	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.03251

eV/atom

Energy/atom

-11.05945

eV/atom

Energy above Hull

0.0895

eV/atom

Uncorrected Energy

-5.6791

eV/atom

Volume/atom

13.96

Å³

c/a Ratio

1.6543

Electronic Properties

Metallic

Non-metal

Band Gap

1.143

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

132.161

GPa

G_VRH

126.051

GPa

Young's Modulus E

286.931

GPa

Poisson Ratio ν

0.138

Pugh Ratio K/G

1.048

Vickers Hardness Est.

29.048

GPa

Ductility

Ductile

Anisotropy

0.140

Lame λ

48.127

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

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1400

Homogeneous Poisson ν

0.1380

Debye Temperature

1,344.7

Sound Velocity

5,455.6

m/s

Homogeneity

0.1380

Related Tasks

Related computation task IDs (6)

aaaclocg aaadntpj aaadwnlp aaaebycx aaaeojkw aaafckos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984718

Reference Citation

The crystal structure and related material properties of BAs were obtained from the Materials Project database (MP-ID: mp-984718, 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_BAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39093401
_cell_length_b   3.39093401
_cell_length_c   5.60954600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BAs
_chemical_formula_sum   'B2 As2'
_cell_volume   55.85949707
_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  0.66666700  0.33333300  0.87467600  1.0
  B  B1  1  0.33333300  0.66666700  0.37467600  1.0
  As  As2  1  0.66666700  0.33333300  0.50032300  1.0
  As  As3  1  0.33333300  0.66666700  0.00032300  1.0

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