MgSi

传统材料 TRA

MP-ID: mp-1073734 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073734

Elements

Sites

Density

2.1931

g/cm³

Volume

238.01

Å³

Cell a

4.7932

Cell b

5.2331

Cell c

10.2068

α Angle

75.53

β Angle

78.12

γ Angle

76.43

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
9.06	9.7613	18.9	(0,0,1)
17.84	4.9714	2.8	(0,1,0)
18.18	4.8807	1.8	(0,0,2)
18.23	4.8666	20.3	(0,1,1)
19.29	4.6020	3.1	(1,0,0)
20.00	4.4390	3.2	(1,0,1)
21.71	4.0930	5.5	(0,1,-1)
22.61	3.9322	1.8	(1,0,-1)
22.67	3.9232	21.3	(0,1,2)
22.77	3.9052	3.9	(1,1,1)
23.67	3.7589	8.9	(1,1,0)
24.42	3.6449	7.0	(1,0,2)
25.41	3.5059	5.9	(1,1,2)
27.41	3.2538	21.8	(0,0,3)
27.78	3.2113	7.3	(1,1,-1)
28.21	3.1637	3.2	(0,1,-2)
28.67	3.1140	22.3	(1,0,-2)
28.87	3.0922	20.1	(1,-1,0)
30.08	2.9708	8.5	(1,-1,-1)
30.56	2.9254	32.1	(1,-1,1)
30.73	2.9094	1.4	(1,1,3)
31.08	2.8774	100.0	(1,0,3)
33.90	2.6442	20.1	(1,-1,-2)
34.04	2.6339	62.0	(1,1,-2)

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Energy Properties

Formation Energy/atom

0.10846

eV/atom

Energy/atom

-3.41944

eV/atom

Energy above Hull

0.1899

eV/atom

Uncorrected Energy

-3.4549

eV/atom

Volume/atom

19.83

Å³

c/a Ratio

2.1294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

0.708

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcku aaaefyab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073734

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073734, 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   4.79323500
_cell_length_b   5.23305051
_cell_length_c   10.20680928
_cell_angle_alpha   75.52737692
_cell_angle_beta   78.12024887
_cell_angle_gamma   76.42759186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   238.00740536
_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  0.54906100  0.11178700  0.89284300  1.0
  Mg  Mg1  1  0.72491500  0.77837700  0.24807300  1.0
  Mg  Mg2  1  0.01731800  0.10942900  0.39999800  1.0
  Mg  Mg3  1  0.56301200  0.57829900  0.57787200  1.0
  Mg  Mg4  1  0.06124800  0.29393600  0.09307500  1.0
  Mg  Mg5  1  0.12720300  0.20266000  0.68499800  1.0
  Si  Si6  1  0.94094500  0.65323700  0.81830600  1.0
  Si  Si7  1  0.19754500  0.57508300  0.40702500  1.0
  Si  Si8  1  0.52368300  0.53351600  0.99880900  1.0
  Si  Si9  1  0.08269300  0.85129300  0.98657800  1.0
  Si  Si10  1  0.69140900  0.99466300  0.64717100  1.0
  Si  Si11  1  0.52101700  0.31777000  0.24513400  1.0

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