MgSi

传统材料 TRA

MP-ID: mp-1073812 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073812

Elements

Sites

Density

2.2405

g/cm³

Volume

232.97

Å³

Cell a

4.7508

Cell b

5.2870

Cell c

10.0605

α Angle

94.35

β Angle

103.06

γ Angle

106.77

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
9.13	9.6873	37.5	(0,0,1)
18.32	4.8437	7.7	(0,0,2)
18.69	4.7483	7.0	(0,1,-1)
19.91	4.4598	4.4	(1,0,-1)
20.22	4.3926	2.0	(1,0,0)
21.18	4.1947	10.1	(0,1,1)
22.34	3.9801	8.2	(1,-1,0)
23.16	3.8400	28.8	(1,-1,-1)
23.55	3.7774	10.2	(0,1,-2)
24.32	3.6591	11.9	(1,0,1)
25.15	3.5411	1.4	(1,-1,1)
27.32	3.2648	2.4	(1,-1,-2)
27.50	3.2437	8.9	(0,1,2)
27.62	3.2291	19.3	(0,0,3)
29.78	3.0000	2.7	(1,0,-3)
29.99	2.9799	38.4	(1,1,-1)
30.60	2.9220	3.8	(0,1,-3)
30.67	2.9151	2.4	(1,-1,2)
30.83	2.9006	65.8	(1,0,2)
31.03	2.8819	17.1	(1,1,0)
33.67	2.6619	55.5	(1,-1,-3)
34.68	2.5863	9.2	(1,1,1)
35.25	2.5458	10.8	(1,-2,0)
35.29	2.5436	22.6	(0,1,3)

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Energy Properties

Formation Energy/atom

0.10879

eV/atom

Energy/atom

-3.41911

eV/atom

Energy above Hull

0.1902

eV/atom

Uncorrected Energy

-3.4546

eV/atom

Volume/atom

19.41

Å³

c/a Ratio

2.1176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0212

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

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

0.707

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcnq aaadwzis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073812

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073812, 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   4.75079600
_cell_length_b   5.28703492
_cell_length_c   10.06044980
_cell_angle_alpha   94.34877786
_cell_angle_beta   103.06403515
_cell_angle_gamma   106.77248032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   232.97154888
_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  0.70754600  0.32347900  0.56466800  1.0
  Mg  Mg1  1  0.17431400  0.22821700  0.85911400  1.0
  Mg  Mg2  1  0.50901700  0.14614400  0.24830400  1.0
  Mg  Mg3  1  0.29245400  0.67652100  0.43533200  1.0
  Mg  Mg4  1  0.82568600  0.77178300  0.14088600  1.0
  Mg  Mg5  1  0.49098300  0.85385600  0.75169600  1.0
  Si  Si6  1  0.07344300  0.12689800  0.40946800  1.0
  Si  Si7  1  0.26551400  0.54171800  0.16338600  1.0
  Si  Si8  1  0.22685400  0.77422700  0.96638800  1.0
  Si  Si9  1  0.73448600  0.45828200  0.83661400  1.0
  Si  Si10  1  0.92655700  0.87310200  0.59053200  1.0
  Si  Si11  1  0.77314600  0.22577300  0.03361200  1.0

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