MgSi2

传统材料 TRA

MP-ID: mp-1073613 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073613

Elements

Sites

Density

2.4215

g/cm³

Volume

220.75

Å³

Cell a

4.5351

Cell b

6.2278

Cell c

8.1956

α Angle

98.43

β Angle

105.01

γ Angle

91.17

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
11.32	7.8175	37.0	(0,0,1)
14.40	6.1490	4.9	(0,1,0)
16.89	5.2509	4.9	(0,1,-1)
19.72	4.5014	15.9	(0,1,1)
20.31	4.3722	2.7	(1,0,0)
20.48	4.3366	3.7	(1,0,-1)
22.75	3.9087	10.4	(0,0,2)
24.25	3.6708	18.1	(1,-1,0)
24.81	3.5891	20.6	(1,1,-1)
25.00	3.5620	4.3	(0,1,-2)
25.71	3.4646	26.7	(1,1,0)
25.85	3.4467	3.1	(1,0,1)
26.25	3.3949	12.5	(1,0,-2)
28.15	3.1697	1.4	(1,-1,1)
28.93	3.0863	27.5	(0,1,2)
29.04	3.0745	17.1	(0,2,0)
29.50	3.0279	6.6	(0,2,-1)
31.20	2.8664	16.5	(1,1,1)
31.21	2.8660	2.2	(1,-1,-2)
32.94	2.7193	14.3	(0,2,1)
34.15	2.6254	33.6	(0,2,-2)
34.42	2.6058	8.4	(0,0,3)
34.63	2.5906	7.7	(1,-2,0)
35.11	2.5559	10.5	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.24087

eV/atom

Energy/atom

-3.91950

eV/atom

Energy above Hull

0.2952

eV/atom

Uncorrected Energy

-3.9668

eV/atom

Volume/atom

18.40

Å³

c/a Ratio

1.8072

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0083

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

0.506

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcgf aaadxsyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073613

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073613, 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   4.53508200
_cell_length_b   6.22776795
_cell_length_c   8.19555385
_cell_angle_alpha   98.42620469
_cell_angle_beta   105.01022407
_cell_angle_gamma   91.17203937
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   220.74578439
_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  0.89113500  0.72986200  0.89437400  1.0
  Mg  Mg1  1  0.07650100  0.61532900  0.26357700  1.0
  Mg  Mg2  1  0.58339800  0.30481900  0.27629100  1.0
  Mg  Mg3  1  0.66386000  0.13173800  0.69836300  1.0
  Si  Si4  1  0.99510300  0.16687000  0.08786200  1.0
  Si  Si5  1  0.48965200  0.66470300  0.08064300  1.0
  Si  Si6  1  0.19769800  0.42307500  0.56621400  1.0
  Si  Si7  1  0.62230800  0.89619200  0.36877100  1.0
  Si  Si8  1  0.22082600  0.35324200  0.86100700  1.0
  Si  Si9  1  0.44338500  0.02417700  0.96649900  1.0
  Si  Si10  1  0.12888200  0.06517700  0.37899600  1.0
  Si  Si11  1  0.68775300  0.62478300  0.55767200  1.0

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