MgSi2

传统材料 TRA

MP-ID: mp-1073469 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073469

Elements

Sites

Density

2.5967

g/cm³

Volume

205.85

Å³

Cell a

3.6125

Cell b

6.1693

Cell c

9.2772

α Angle

84.83

β Angle

89.15

γ Angle

88.77

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
14.42	6.1430	7.7	(0,1,0)
16.60	5.3414	18.8	(0,1,1)
23.03	3.8624	2.5	(0,1,2)
25.14	3.5423	1.4	(0,1,-2)
28.99	3.0796	1.7	(0,0,3)
29.07	3.0715	5.1	(0,2,0)
29.82	2.9963	2.1	(0,2,1)
30.58	2.9233	7.2	(1,1,-1)
30.86	2.8976	15.5	(1,-1,1)
31.30	2.8578	3.9	(0,1,3)
31.51	2.8393	1.5	(0,2,-1)
33.56	2.6707	3.4	(0,2,2)
33.71	2.6589	4.7	(0,1,-3)
35.47	2.5310	27.6	(1,1,-2)
35.53	2.5267	40.9	(1,-1,2)
36.56	2.4579	13.4	(0,2,-2)
38.08	2.3634	80.1	(1,2,0)
38.16	2.3585	89.6	(1,0,3)
38.58	2.3336	15.1	(1,2,1)
38.67	2.3283	100.0	(1,0,-3)
38.87	2.3167	63.2	(1,-2,0)
39.00	2.3097	1.3	(0,0,4)
39.53	2.2795	78.7	(0,2,3)
39.54	2.2793	15.3	(1,-2,-1)

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Energy Properties

Formation Energy/atom

0.23315

eV/atom

Energy/atom

-3.92722

eV/atom

Energy above Hull

0.2875

eV/atom

Uncorrected Energy

-3.9746

eV/atom

Volume/atom

17.15

Å³

c/a Ratio

2.5681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.511

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcaw aaadzzvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073469

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073469, 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_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61246600
_cell_length_b   6.16932379
_cell_length_c   9.27723366
_cell_angle_alpha   84.82827930
_cell_angle_beta   89.14613023
_cell_angle_gamma   88.76772498
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   205.85003571
_cell_formula_units_Z   4
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  0.74707700  0.44588300  0.20791300  1.0
  Mg  Mg1  1  0.25292300  0.55411700  0.79208700  1.0
  Mg  Mg2  1  0.75005600  0.85307900  0.59098200  1.0
  Mg  Mg3  1  0.24994400  0.14692100  0.40901800  1.0
  Si  Si4  1  0.77864900  0.24537700  0.93696500  1.0
  Si  Si5  1  0.22135100  0.75462300  0.06303500  1.0
  Si  Si6  1  0.75278400  0.86075400  0.28248600  1.0
  Si  Si7  1  0.24721600  0.13924600  0.71751400  1.0
  Si  Si8  1  0.27447500  0.12654200  0.11771100  1.0
  Si  Si9  1  0.72552500  0.87345800  0.88228900  1.0
  Si  Si10  1  0.74667400  0.37295900  0.56824800  1.0
  Si  Si11  1  0.25332600  0.62704100  0.43175200  1.0

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