MgSi

传统材料 TRA

MP-ID: mp-1073852 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073852

Elements

Sites

Density

2.4157

g/cm³

Volume

216.08

Å³

Cell a

5.2447

Cell b

5.5048

Cell c

7.7259

α Angle

78.88

β Angle

87.27

γ Angle

80.90

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
11.68	7.5796	5.8	(0,0,1)
16.61	5.3386	26.4	(0,1,0)
20.60	4.3110	6.6	(1,0,1)
23.30	3.8179	3.6	(1,1,1)
28.95	3.0842	2.6	(1,0,2)
29.52	3.0263	2.4	(1,-1,1)
29.72	3.0064	6.9	(1,1,2)
31.41	2.8479	4.7	(0,1,-2)
33.06	2.7094	5.3	(1,-1,-2)
33.57	2.6693	29.4	(0,2,0)
34.65	2.5889	7.0	(2,0,0)
34.91	2.5701	3.4	(1,1,-2)
35.17	2.5518	4.1	(1,2,1)
35.41	2.5347	27.3	(1,2,0)
35.53	2.5265	59.1	(0,0,3)
36.19	2.4823	9.6	(2,1,0)
36.37	2.4703	65.0	(0,1,3)
36.48	2.4632	40.1	(2,0,1)
36.89	2.4369	42.6	(2,0,-1)
36.91	2.4354	30.6	(2,1,1)
37.04	2.4268	52.4	(1,-1,2)
37.38	2.4056	8.4	(0,2,2)
37.78	2.3814	2.9	(0,2,-1)
38.87	2.3167	42.1	(1,2,2)

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Energy Properties

Formation Energy/atom

0.12268

eV/atom

Energy/atom

-3.40521

eV/atom

Energy above Hull

0.2041

eV/atom

Uncorrected Energy

-3.4407

eV/atom

Volume/atom

18.01

Å³

c/a Ratio

1.4731

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

0.698

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcpe aaaeaehi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073852

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073852, 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_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24465700
_cell_length_b   5.50482197
_cell_length_c   7.72593900
_cell_angle_alpha   78.87641042
_cell_angle_beta   87.27346214
_cell_angle_gamma   80.89873513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   216.07546783
_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  0.05696900  0.78967000  0.88434400  1.0
  Mg  Mg1  1  0.76604500  0.85098300  0.53389500  1.0
  Mg  Mg2  1  0.52615000  0.83306400  0.18407000  1.0
  Mg  Mg3  1  0.94303100  0.21033000  0.11565600  1.0
  Mg  Mg4  1  0.23395500  0.14901700  0.46610500  1.0
  Mg  Mg5  1  0.47385000  0.16693600  0.81593000  1.0
  Si  Si6  1  0.58330000  0.63105500  0.86596100  1.0
  Si  Si7  1  0.05543800  0.65323100  0.26567500  1.0
  Si  Si8  1  0.29253700  0.63594600  0.55138900  1.0
  Si  Si9  1  0.94456200  0.34676900  0.73432500  1.0
  Si  Si10  1  0.41670000  0.36894500  0.13403900  1.0
  Si  Si11  1  0.70746300  0.36405400  0.44861100  1.0

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