Si

传统材料 TRA

MP-ID: mp-1001113 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

MP-ID

mp-1001113

Elements

Sites

Density

3.0371

g/cm³

Volume

61.42

Å³

Cell a

4.9907

Cell b

4.9907

Cell c

3.9918

α Angle

90.00

β Angle

90.00

γ Angle

141.85

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
18.81	4.7166	6.3	(1,-1,0)
36.83	2.4401	100.0	(1,0,1)
38.16	2.3583	45.3	(2,-2,0)
39.82	2.2640	2.4	(2,-1,0)
44.63	2.0304	4.0	(2,-2,1)
45.44	1.9959	30.7	(0,0,2)
46.09	1.9693	78.3	(2,-1,1)
56.41	1.6312	15.9	(1,1,0)
58.73	1.5722	1.8	(3,-3,0)
60.80	1.5235	22.1	(2,-2,2)
61.33	1.5116	8.7	(3,-2,1)
61.98	1.4972	1.3	(2,-1,2)
70.15	1.3416	14.6	(3,-1,0)
74.64	1.2717	1.8	(3,-1,1)
75.23	1.2630	13.9	(1,1,2)
76.48	1.2455	2.3	(4,-3,0)
77.25	1.2351	1.6	(3,-3,2)
78.25	1.2217	10.8	(1,0,3)
80.84	1.1890	16.7	(4,-3,1)
81.66	1.1792	3.2	(4,-4,0)
84.45	1.1471	13.9	(2,-1,3)
85.85	1.1320	1.3	(4,-2,0)
85.96	1.1309	1.9	(4,-4,1)
87.64	1.1134	16.8	(3,-1,2)

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Energy Properties

Formation Energy/atom

0.48983

eV/atom

Energy/atom

-8.28394

eV/atom

Energy above Hull

0.4898

eV/atom

Uncorrected Energy

-4.9355

eV/atom

Volume/atom

15.36

Å³

c/a Ratio

0.7998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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 (5)

aaadcnyh aaadnroj aaadunvn aaaetryg aaafcnab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001113

Reference Citation

The crystal structure and related material properties of Si were obtained from the Materials Project database (MP-ID: mp-1001113, 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   4.99073639
_cell_length_b   4.99073639
_cell_length_c   3.99175300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.84515027
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si
_chemical_formula_sum   Si4
_cell_volume   61.42328595
_cell_formula_units_Z   4
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  0.89585000  0.10415000  0.75000000  1.0
  Si  Si1  1  0.62496900  0.37503100  0.75000000  1.0
  Si  Si2  1  0.10415000  0.89585000  0.25000000  1.0
  Si  Si3  1  0.37503100  0.62496900  0.25000000  1.0

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