SiHgP2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-999187 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SiHgP2

MP-ID

mp-999187

Elements

Sites

Density

6.7984

g/cm³

Volume

70.99

Å³

Cell a

4.6476

Cell b

4.6476

Cell c

4.6476

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 13)

2θ	d (Å)	I	hkl
23.44	3.7948	82.4	(1,1,1)
27.13	3.2864	41.4	(1,1,0)
38.75	2.3238	100.0	(2,1,1)
45.79	1.9817	45.0	(2,2,1)
47.95	1.8974	12.7	(2,2,2)
55.96	1.6432	17.0	(2,2,0)
61.50	1.5079	19.0	(3,2,2)
63.27	1.4697	17.0	(3,2,1)
70.14	1.3417	35.0	(3,3,2)
75.10	1.2649	14.4	(3,3,3)
83.13	1.1619	11.4	(4,2,2)
87.88	1.1110	15.3	(4,3,2)
89.46	1.0955	9.0	(4,1,1)

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Energy Properties

Formation Energy/atom

0.74927

eV/atom

Energy/atom

-18.28716

eV/atom

Energy above Hull

0.8561

eV/atom

Uncorrected Energy

-3.3767

eV/atom

Volume/atom

17.75

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

74.802

GPa

G_VRH

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.570

Pugh Ratio K/G

Vickers Hardness Est.

GPa

Ductility

Anisotropy

-5.580

Lame λ

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

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.5800

Homogeneous Poisson ν

0.5700

Homogeneity

0.5700

Related Tasks

Related computation task IDs (5)

aaacinxd aaadcuci aaadwpox aaaeofmq aaafsjlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999187

Reference Citation

The crystal structure and related material properties of SiHgP2 were obtained from the Materials Project database (MP-ID: mp-999187, 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…

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Raw CIF Data

# generated using pymatgen
data_SiHgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64760074
_cell_length_b   4.64760074
_cell_length_c   4.64760074
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgP2
_chemical_formula_sum   'Si1 Hg1 P2'
_cell_volume   70.98579310
_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
  Si  Si0  1  0.50000000  0.50000000  0.50000000  1.0
  Hg  Hg1  1  0.00000000  0.00000000  0.00000000  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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