MgSi

传统材料 TRA

MP-ID: mp-1073720 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073720

Elements

Sites

Density

2.3772

g/cm³

Volume

219.58

Å³

Cell a

4.7083

Cell b

5.6017

Cell c

8.7309

α Angle

80.35

β Angle

81.08

γ Angle

77.05

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
10.36	8.5429	7.3	(0,0,1)
16.39	5.4070	1.5	(0,1,0)
18.17	4.8833	5.3	(0,1,1)
20.62	4.3081	7.3	(0,1,-1)
20.80	4.2714	2.7	(0,0,2)
23.08	3.8536	1.5	(1,1,1)
26.81	3.3249	3.0	(1,0,2)
27.02	3.2995	1.3	(1,1,-1)
27.67	3.2243	3.4	(1,1,2)
29.95	2.9836	1.5	(1,-1,1)
30.03	2.9753	1.2	(1,-1,-1)
30.39	2.9412	1.1	(1,0,-2)
31.41	2.8476	3.8	(0,0,3)
33.14	2.7035	2.0	(0,2,0)
33.35	2.6863	2.3	(0,2,1)
33.48	2.6764	3.9	(0,1,3)
34.17	2.6241	12.7	(1,1,-2)
34.44	2.6042	1.7	(1,2,1)
34.98	2.5651	3.0	(1,2,0)
35.04	2.5612	2.4	(1,1,3)
35.06	2.5592	100.0	(1,0,3)
35.26	2.5451	2.2	(1,-1,-2)
36.21	2.4809	4.6	(0,2,-1)
36.81	2.4417	76.8	(0,2,2)

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Energy Properties

Formation Energy/atom

0.17341

eV/atom

Energy/atom

-3.35449

eV/atom

Energy above Hull

0.2549

eV/atom

Uncorrected Energy

-3.3900

eV/atom

Volume/atom

18.30

Å³

c/a Ratio

1.8544

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0130

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.664

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjckk aaadxrun

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073720

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073720, 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   4.70831000
_cell_length_b   5.60167916
_cell_length_c   8.73086707
_cell_angle_alpha   80.35353079
_cell_angle_beta   81.08214353
_cell_angle_gamma   77.04780706
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   219.58036077
_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  0.59500100  0.10504800  0.93881900  1.0
  Mg  Mg1  1  0.62025900  0.76730900  0.25073800  1.0
  Mg  Mg2  1  0.05446300  0.02689800  0.42409800  1.0
  Mg  Mg3  1  0.58584800  0.45841200  0.56892100  1.0
  Mg  Mg4  1  0.05143600  0.39721800  0.08902600  1.0
  Mg  Mg5  1  0.09310800  0.26731900  0.74041400  1.0
  Si  Si6  1  0.06548100  0.76178600  0.76349900  1.0
  Si  Si7  1  0.13081800  0.52507400  0.40129000  1.0
  Si  Si8  1  0.56476600  0.60902500  0.89363200  1.0
  Si  Si9  1  0.12515600  0.88944600  0.02474600  1.0
  Si  Si10  1  0.57544400  0.93114900  0.64374000  1.0
  Si  Si11  1  0.53827000  0.26136500  0.26095600  1.0

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