MgSi

传统材料 TRA

MP-ID: mp-1073823 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073823

Elements

Sites

Density

2.3749

g/cm³

Volume

219.79

Å³

Cell a

4.5166

Cell b

5.4283

Cell c

9.9371

α Angle

93.62

β Angle

102.57

γ Angle

110.71

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
9.23	9.5838	18.2	(0,0,1)
17.68	5.0175	2.3	(0,1,0)
18.52	4.7919	14.6	(0,0,2)
23.03	3.8626	1.8	(1,-1,-1)
23.62	3.7662	10.1	(0,1,-2)
24.75	3.5978	4.1	(1,0,-2)
25.28	3.5237	2.8	(1,-1,1)
30.79	2.9043	1.0	(0,1,-3)
32.01	2.7963	19.1	(1,1,-1)
33.10	2.7064	14.0	(1,1,0)
33.66	2.6629	3.4	(1,1,-2)
34.17	2.6239	19.2	(1,-2,0)
35.43	2.5338	12.5	(1,-2,-1)
35.51	2.5278	3.0	(1,-2,1)
35.56	2.5249	14.8	(0,1,3)
35.57	2.5237	2.3	(0,2,-1)
35.79	2.5087	29.3	(0,2,0)
36.72	2.4475	61.8	(1,1,1)
37.84	2.3776	60.2	(0,2,-2)
38.31	2.3495	97.8	(1,-1,3)
38.36	2.3465	100.0	(1,0,-4)
38.46	2.3405	1.2	(0,2,1)
39.06	2.3061	50.1	(1,-2,-2)
40.02	2.2528	99.5	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.14226

eV/atom

Energy/atom

-3.38564

eV/atom

Energy above Hull

0.2237

eV/atom

Uncorrected Energy

-3.4211

eV/atom

Volume/atom

18.32

Å³

c/a Ratio

2.2001

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0035

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.685

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcoq aaaeaany

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073823

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073823, 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   4.51659100
_cell_length_b   5.42829522
_cell_length_c   9.93711230
_cell_angle_alpha   93.62204642
_cell_angle_beta   102.57385855
_cell_angle_gamma   110.70640004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   219.79239595
_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  0.54464000  0.67388500  0.38671100  1.0
  Mg  Mg1  1  0.45536000  0.32611500  0.61328900  1.0
  Mg  Mg2  1  0.22589600  0.62306500  0.82318500  1.0
  Mg  Mg3  1  0.77410400  0.37693500  0.17681500  1.0
  Mg  Mg4  1  0.84102500  0.97349100  0.71278700  1.0
  Mg  Mg5  1  0.15897500  0.02650900  0.28721300  1.0
  Si  Si6  1  0.42402700  0.74352700  0.11103900  1.0
  Si  Si7  1  0.13816800  0.24158000  0.00910800  1.0
  Si  Si8  1  0.83676500  0.27025400  0.44120700  1.0
  Si  Si9  1  0.16323500  0.72974600  0.55879300  1.0
  Si  Si10  1  0.57597300  0.25647300  0.88896100  1.0
  Si  Si11  1  0.86183200  0.75842000  0.99089200  1.0

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