Si

传统材料 TRA

MP-ID: mp-988210 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MP-ID

mp-988210

Elements

Sites

Density

2.1429

g/cm³

Volume

174.11

Å³

Cell a

3.9746

Cell b

5.4551

Cell c

9.0145

α Angle

106.17

β Angle

89.30

γ Angle

111.24

Space Group

Point Group

Crystal System

Triclinic

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 24)

2θ	d (Å)	I	hkl
10.27	8.6152	100.0	(0,0,1)
18.13	4.8931	53.8	(0,1,-1)
18.26	4.8597	6.7	(0,1,0)
20.62	4.3076	96.9	(0,0,2)
23.22	3.8310	24.0	(0,1,-2)
23.51	3.7833	43.0	(0,1,1)
24.14	3.6864	1.9	(1,0,0)
24.25	3.6708	78.7	(1,-1,0)
25.17	3.5384	34.1	(1,-1,1)
25.32	3.5175	32.9	(1,0,-1)
27.24	3.2740	3.2	(1,0,1)
27.56	3.2360	28.8	(1,-1,-1)
29.97	2.9817	21.8	(1,-1,2)
30.31	2.9488	31.5	(1,0,-2)
31.14	2.8717	7.4	(0,0,3)
31.17	2.8694	5.7	(0,1,-3)
31.55	2.8360	8.2	(0,1,2)
33.52	2.6731	16.4	(1,0,2)
33.99	2.6377	5.4	(1,-1,-2)
34.88	2.5723	20.3	(1,-2,1)
35.31	2.5421	44.9	(0,2,-1)
35.65	2.5186	24.2	(1,1,0)
35.87	2.5037	74.4	(1,-2,0)
36.73	2.4466	17.5	(0,2,-2)

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Energy Properties

Formation Energy/atom

1.95962

eV/atom

Energy/atom

-6.81414

eV/atom

Energy above Hull

1.9596

eV/atom

Uncorrected Energy

-3.4657

eV/atom

Volume/atom

21.76

Å³

c/a Ratio

2.2680

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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 (2)

aaacefwc aaacehca

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-988210

Reference Citation

The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-988210, 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   3.97462300
_cell_length_b   5.45513699
_cell_length_c   9.01450197
_cell_angle_alpha   106.17302309
_cell_angle_beta   89.29697547
_cell_angle_gamma   111.23949568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si
_chemical_formula_sum   Si8
_cell_volume   174.10769029
_cell_formula_units_Z   8
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  0.09474000  0.90998800  0.91766700  1.0
  Si  Si1  1  0.00072400  0.27071300  0.94028900  1.0
  Si  Si2  1  0.56659500  0.24435100  0.75928200  1.0
  Si  Si3  1  0.12570700  0.99016400  0.37154100  1.0
  Si  Si4  1  0.84100800  0.87114700  0.19835500  1.0
  Si  Si5  1  0.28671500  0.52458200  0.31767000  1.0
  Si  Si6  1  0.56787400  0.64399100  0.48867800  1.0
  Si  Si7  1  0.50925300  0.56651000  0.99990800  1.0

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