BeSiP2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1008491 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

BeSiP2

MP-ID

mp-1008491

Elements

Sites

Density

3.2024

g/cm³

Volume

51.36

Å³

Cell a

4.1723

Cell b

4.1723

Cell c

4.1723

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 10)

2θ	d (Å)	I	hkl
26.16	3.4067	15.7	(1,1,1)
30.30	2.9503	11.3	(1,1,0)
43.37	2.0862	100.0	(2,1,1)
51.36	1.7791	6.9	(2,2,1)
53.82	1.7033	2.5	(2,2,2)
63.02	1.4751	15.8	(2,2,0)
69.43	1.3537	2.8	(3,2,2)
71.51	1.3194	3.1	(3,2,1)
79.59	1.2044	33.6	(3,3,2)
85.51	1.1356	2.1	(3,3,3)

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Energy Properties

Formation Energy/atom

0.56091

eV/atom

Energy/atom

-4.43801

eV/atom

Energy above Hull

0.9335

eV/atom

Uncorrected Energy

-4.4380

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

92.997

GPa

G_VRH

-108.517

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.857

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.099

Lame λ

165.342

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.750

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.549%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2557

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqja aaaddtol aaadwkrc aaaeoihx aaafygwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008491

Reference Citation

The crystal structure and related material properties of BeSiP2 were obtained from the Materials Project database (MP-ID: mp-1008491, 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_BeSiP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17230336
_cell_length_b   4.17230336
_cell_length_c   4.17230336
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSiP2
_chemical_formula_sum   'Be1 Si1 P2'
_cell_volume   51.35853599
_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
  Be  Be0  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.75000000  0.75000000  0.75000000  1.0
  P  P3  1  0.25000000  0.25000000  0.25000000  1.0

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