MgSi

传统材料 TRA

MP-ID: mp-1073780 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073780

Elements

Sites

Density

2.3788

g/cm³

Volume

219.43

Å³

Cell a

5.5191

Cell b

5.6954

Cell c

7.6290

α Angle

96.65

β Angle

95.20

γ Angle

111.43

Space Group

P-1

Point Group

-1

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
11.80	7.4991	1.7	(0,0,1)
16.94	5.2330	1.3	(0,1,0)
17.44	5.0843	6.2	(1,0,0)
19.06	4.6566	5.3	(0,1,-1)
19.64	4.5208	6.4	(1,0,-1)
22.22	4.0006	1.3	(0,1,1)
22.45	3.9596	8.2	(1,-1,1)
26.94	3.3099	5.9	(0,1,-2)
27.45	3.2489	1.1	(1,0,-2)
31.50	2.8397	1.3	(0,1,2)
31.62	2.8297	9.4	(1,0,2)
32.80	2.7304	11.1	(2,-1,0)
33.11	2.7057	2.8	(1,-2,1)
33.95	2.6403	5.4	(1,1,-2)
34.15	2.6259	5.1	(2,-1,-1)
34.27	2.6165	19.0	(0,2,0)
34.44	2.6039	40.0	(0,2,-1)
35.25	2.5462	11.4	(1,-2,-1)
35.31	2.5421	23.1	(2,0,0)
35.62	2.5202	2.9	(2,0,-1)
35.78	2.5093	17.5	(2,-1,1)
35.93	2.4997	100.0	(0,0,3)
37.29	2.4111	2.4	(0,1,-3)
37.75	2.3829	17.6	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.08383

eV/atom

Energy/atom

-3.44406

eV/atom

Energy above Hull

0.1653

eV/atom

Uncorrected Energy

-3.4796

eV/atom

Volume/atom

18.29

Å³

c/a Ratio

1.3823

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.724

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcmp aaaeabhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073780

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073780, 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_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51904800
_cell_length_b   5.69542565
_cell_length_c   7.62898421
_cell_angle_alpha   96.64643973
_cell_angle_beta   95.19749989
_cell_angle_gamma   111.42731090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   219.42786477
_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
  Mg  Mg0  1  0.40246300  0.97453600  0.68562100  1.0
  Mg  Mg1  1  0.73718800  0.79613100  0.97650800  1.0
  Mg  Mg2  1  0.59753700  0.02546400  0.31437900  1.0
  Mg  Mg3  1  0.18866900  0.48285100  0.35731200  1.0
  Mg  Mg4  1  0.26281200  0.20386900  0.02349200  1.0
  Mg  Mg5  1  0.81133100  0.51714900  0.64268800  1.0
  Si  Si6  1  0.92213300  0.05468200  0.64029000  1.0
  Si  Si7  1  0.80217200  0.31648600  0.01326800  1.0
  Si  Si8  1  0.19782800  0.68351400  0.98673200  1.0
  Si  Si9  1  0.29952200  0.46304900  0.71980500  1.0
  Si  Si10  1  0.07786700  0.94531800  0.35971000  1.0
  Si  Si11  1  0.70047800  0.53695100  0.28019500  1.0

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