MgSi2

传统材料 TRA

MP-ID: mp-1073408 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073408

Elements

Sites

Density

2.3329

g/cm³

Volume

229.13

Å³

Cell a

3.7313

Cell b

5.2620

Cell c

12.6248

α Angle

79.96

β Angle

83.96

γ Angle

70.03

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
7.12	12.4164	34.0	(0,0,1)
18.14	4.8912	8.2	(0,1,0)
18.49	4.7995	16.8	(0,1,1)
21.40	4.1524	10.4	(0,1,2)
21.47	4.1388	21.4	(0,0,3)
24.79	3.5922	3.4	(0,1,-2)
25.84	3.4478	1.1	(1,1,1)
26.09	3.4155	1.3	(1,0,1)
26.78	3.3285	2.9	(1,0,-1)
27.70	3.2201	7.8	(1,1,2)
27.99	3.1877	40.9	(1,1,-1)
28.64	3.1172	37.8	(1,0,2)
28.76	3.1041	23.4	(0,0,4)
29.90	2.9882	18.6	(1,0,-2)
30.28	2.9514	21.5	(0,1,-3)
31.21	2.8662	14.2	(1,1,3)
31.64	2.8282	1.4	(1,1,-2)
31.77	2.8162	1.3	(0,1,4)
32.67	2.7413	9.4	(1,0,3)
34.35	2.6109	12.0	(1,0,-3)
35.92	2.5001	9.6	(1,1,4)
36.13	2.4858	16.8	(1,-1,0)
36.17	2.4833	3.9	(0,0,5)
36.38	2.4698	15.4	(0,2,1)

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Energy Properties

Formation Energy/atom

0.17921

eV/atom

Energy/atom

-3.98116

eV/atom

Energy above Hull

0.2335

eV/atom

Uncorrected Energy

-4.0285

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

3.3835

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

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.547

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcen aaaefqfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073408

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073408, 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   3.73127500
_cell_length_b   5.26198003
_cell_length_c   12.62475805
_cell_angle_alpha   79.96365382
_cell_angle_beta   83.96145444
_cell_angle_gamma   70.03202632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   229.12720836
_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  0.15000700  0.98183700  0.81637300  1.0
  Mg  Mg1  1  0.84999300  0.01816300  0.18362700  1.0
  Mg  Mg2  1  0.42586500  0.76790400  0.39738300  1.0
  Mg  Mg3  1  0.57413500  0.23209600  0.60261700  1.0
  Si  Si4  1  0.51178200  0.77010300  0.03970300  1.0
  Si  Si5  1  0.48821800  0.22989700  0.96029700  1.0
  Si  Si6  1  0.86455000  0.57183600  0.70467200  1.0
  Si  Si7  1  0.71066700  0.20609800  0.38870200  1.0
  Si  Si8  1  0.87747700  0.51914200  0.89528300  1.0
  Si  Si9  1  0.12252300  0.48085800  0.10471700  1.0
  Si  Si10  1  0.13545000  0.42816400  0.29532800  1.0
  Si  Si11  1  0.28933300  0.79390200  0.61129800  1.0

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