B2AsP

弹性数据 ELA

MP-ID: mp-1008528 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

B2AsP

MP-ID

mp-1008528

Elements

Sites

Density

4.1289

g/cm³

Volume

51.28

Å³

Cell a

3.3087

Cell b

3.3087

Cell c

4.6846

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
18.94	4.6846	15.5	(0,0,1)
26.95	3.3087	15.0	(1,0,0)
33.15	2.7026	100.0	(1,0,1)
38.43	2.3423	11.8	(0,0,2)
38.48	2.3396	23.5	(1,1,0)
43.22	2.0931	9.5	(1,1,1)
47.56	1.9117	6.9	(1,0,2)
55.51	1.6553	26.8	(1,1,2)
55.55	1.6543	13.4	(2,0,0)
59.17	1.5615	1.0	(0,0,3)
59.23	1.5599	3.4	(2,0,1)
62.80	1.4797	3.0	(2,1,0)
66.17	1.4122	12.6	(1,0,3)
66.24	1.4110	25.2	(2,1,1)
69.57	1.3513	8.3	(2,0,2)
72.82	1.2988	1.6	(1,1,3)
76.09	1.2510	3.3	(2,1,2)
82.33	1.1712	2.1	(0,0,4)
82.45	1.1698	4.3	(2,2,0)
85.51	1.1356	1.4	(2,0,3)
85.57	1.1350	1.2	(2,2,1)
88.58	1.1040	1.2	(1,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.23965

eV/atom

Energy/atom

-9.84023

eV/atom

Energy above Hull

0.0679

eV/atom

Uncorrected Energy

-6.0545

eV/atom

Volume/atom

12.82

Å³

c/a Ratio

1.4159

Electronic Properties

Metallic

Non-metal

Band Gap

1.057

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

146.701

GPa

G_VRH

141.361

GPa

Young's Modulus E

320.983

GPa

Poisson Ratio ν

0.135

Pugh Ratio K/G

1.038

Vickers Hardness Est.

31.684

GPa

Ductility

Ductile

Anisotropy

0.137

Lame λ

52.460

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

0.750

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1370

Homogeneous Poisson ν

0.1350

Debye Temperature

1,096.4

Sound Velocity

6,417.5

m/s

Homogeneity

0.1350

Related Tasks

Related computation task IDs (6)

aaaciphx aaaclmak aaadwixf aaadxyrb aaaeoult aaafciaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008528

Reference Citation

The crystal structure and related material properties of B2AsP were obtained from the Materials Project database (MP-ID: mp-1008528, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_B2AsP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30868100
_cell_length_b   3.30868100
_cell_length_c   4.68460200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2AsP
_chemical_formula_sum   'B2 As1 P1'
_cell_volume   51.28407121
_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  0.00000000  0.76380200  1.0
  B  B1  1  0.00000000  0.50000000  0.23619800  1.0
  As  As2  1  0.50000000  0.50000000  0.50000000  1.0
  P  P3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link