MgSi2

传统材料 TRA

MP-ID: mp-1073363 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073363

Elements

Sites

Density

2.2866

g/cm³

Volume

467.55

Å³

Cell a

6.5915

Cell b

6.6138

Cell c

10.7901

α Angle

91.37

β Angle

96.16

γ Angle

89.95

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
8.24	10.7247	27.0	(0,0,1)
13.39	6.6119	35.8	(0,1,0)
13.51	6.5535	13.2	(1,0,0)
15.07	5.8799	1.4	(1,0,-1)
15.58	5.6894	32.4	(0,1,-1)
15.91	5.5690	2.2	(0,1,1)
16.59	5.3427	25.7	(1,0,1)
19.05	4.6587	8.8	(1,-1,0)
19.08	4.6504	6.4	(1,1,0)
20.09	4.4192	4.2	(1,1,-1)
20.24	4.3873	6.5	(1,0,-2)
20.33	4.3689	17.0	(1,-1,-1)
21.08	4.2145	10.0	(0,1,-2)
21.24	4.1830	18.7	(1,-1,1)
21.52	4.1287	3.4	(1,1,1)
21.59	4.1169	8.6	(0,1,2)
22.52	3.9476	5.0	(1,0,2)
24.14	3.6871	2.8	(1,1,-2)
24.56	3.6251	3.3	(1,-1,-2)
24.91	3.5749	15.2	(0,0,3)
26.07	3.4177	47.5	(1,-1,2)
26.51	3.3619	21.7	(1,1,2)
26.97	3.3060	62.4	(0,2,0)
27.10	3.2903	25.4	(1,0,-3)

Get direct link

Energy Properties

Formation Energy/atom

0.18680

eV/atom

Energy/atom

-3.97357

eV/atom

Energy above Hull

0.2411

eV/atom

Uncorrected Energy

-4.0209

eV/atom

Volume/atom

19.48

Å³

c/a Ratio

1.6370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.542

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbxv aaadzkda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073363

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073363, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59153200
_cell_length_b   6.61381213
_cell_length_c   10.79012832
_cell_angle_alpha   91.36846707
_cell_angle_beta   96.16120301
_cell_angle_gamma   89.95399920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   467.54610857
_cell_formula_units_Z   8
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  0.74773000  0.93911000  0.07023800  1.0
  Mg  Mg1  1  0.32300100  0.08935700  0.68527700  1.0
  Mg  Mg2  1  0.64164000  0.39334800  0.54139400  1.0
  Mg  Mg3  1  0.07783600  0.41644500  0.92230200  1.0
  Mg  Mg4  1  0.28486000  0.53503900  0.36086300  1.0
  Mg  Mg5  1  0.68242500  0.67514700  0.79429900  1.0
  Mg  Mg6  1  0.19099100  0.05380500  0.09486900  1.0
  Mg  Mg7  1  0.82435300  0.00021600  0.60951000  1.0
  Si  Si8  1  0.92192100  0.33036300  0.16912900  1.0
  Si  Si9  1  0.69102200  0.26737700  0.79128900  1.0
  Si  Si10  1  0.95431200  0.83272000  0.35938600  1.0
  Si  Si11  1  0.40033900  0.82709100  0.92883800  1.0
  Si  Si12  1  0.08265500  0.16871300  0.35164800  1.0
  Si  Si13  1  0.44776800  0.19490600  0.93423000  1.0
  Si  Si14  1  0.04525700  0.67100600  0.16039700  1.0
  Si  Si15  1  0.48204000  0.76561600  0.55232100  1.0
  Si  Si16  1  0.58292500  0.84301400  0.34533900  1.0
  Si  Si17  1  0.10336100  0.75148000  0.77786000  1.0
  Si  Si18  1  0.55300900  0.33960500  0.13966300  1.0
  Si  Si19  1  0.05551500  0.32861000  0.54941600  1.0
  Si  Si20  1  0.42384500  0.68481300  0.14303800  1.0
  Si  Si21  1  0.11296600  0.69078600  0.55725600  1.0
  Si  Si22  1  0.45444000  0.17586800  0.32307100  1.0
  Si  Si23  1  0.93552900  0.02530600  0.86933800  1.0

Get direct link