Si

传统材料 TRA

MP-ID: mp-1120747 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MP-ID

mp-1120747

Elements

Sites

Density

2.9350

g/cm³

Volume

95.34

Å³

Cell a

5.0872

Cell b

5.0872

Cell c

4.2538

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 24)

2θ	d (Å)	I	hkl
20.16	4.4057	20.7	(1,0,-1,0)
29.18	3.0602	43.5	(1,0,-1,1)
35.29	2.5436	5.6	(1,1,-2,0)
35.29	2.5436	11.3	(2,-1,-1,0)
40.97	2.2028	24.3	(2,0,-2,0)
42.50	2.1269	29.1	(0,0,0,2)
46.42	1.9561	100.0	(2,0,-2,1)
47.47	1.9154	3.6	(1,0,-1,2)
55.16	1.6652	1.0	(3,-1,-2,0)
55.16	1.6652	1.0	(3,-2,-1,0)
56.39	1.6317	8.2	(2,-1,-1,2)
59.63	1.5506	7.1	(3,-1,-2,1)
59.63	1.5506	3.5	(3,-2,-1,1)
60.51	1.5301	14.9	(2,0,-2,2)
63.33	1.4686	1.9	(3,0,-3,0)
69.66	1.3498	3.3	(1,0,-1,3)
72.03	1.3112	1.6	(3,-1,-2,2)
74.63	1.2718	16.4	(4,-2,-2,0)
79.27	1.2085	2.1	(3,0,-3,2)
79.27	1.2085	1.0	(3,-3,0,2)
80.57	1.1923	13.5	(2,0,-2,3)
80.57	1.1923	6.7	(2,-2,0,3)
82.06	1.1744	3.6	(4,-1,-3,1)
88.84	1.1014	1.8	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.45374

eV/atom

Energy/atom

-8.32002

eV/atom

Energy above Hull

0.4537

eV/atom

Uncorrected Energy

-4.9716

eV/atom

Volume/atom

15.89

Å³

c/a Ratio

0.8362

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 1.000

Element Family

N/A

Solute Fraction

0.000

Interstitial Fraction

1.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.373

Family

Pure Metal

Matrix Element

Si · 1.000

Related Tasks

Related computation task IDs (6)

aaadbipa aaadiucf aaadokyy aaadurwi aaaesomo aaafbmbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1120747

Reference Citation

The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-1120747, 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_Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08721147
_cell_length_b   5.08721132
_cell_length_c   4.25383911
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999475
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si
_chemical_formula_sum   Si6
_cell_volume   95.33915194
_cell_formula_units_Z   6
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  0.66736260  0.83368030  0.25000000  1.0
  Si  Si1  1  0.83368030  0.16631970  0.75000000  1.0
  Si  Si2  1  0.16631970  0.33263740  0.25000000  1.0
  Si  Si3  1  0.83368030  0.66736260  0.75000000  1.0
  Si  Si4  1  0.33263740  0.16631970  0.75000000  1.0
  Si  Si5  1  0.16631970  0.83368030  0.25000000  1.0

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