MgSi2

传统材料 TRA

MP-ID: mp-1073470 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073470

Elements

Sites

Density

2.3626

g/cm³

Volume

226.25

Å³

Cell a

3.6867

Cell b

7.5299

Cell c

8.3879

α Angle

102.56

β Angle

94.86

γ Angle

91.34

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
10.85	8.1523	7.6	(0,0,1)
12.05	7.3429	30.9	(0,1,0)
14.35	6.1742	44.3	(0,1,-1)
17.95	4.9414	3.9	(0,1,1)
21.80	4.0762	15.6	(0,0,2)
22.49	3.9525	6.7	(0,1,-2)
24.24	3.6714	35.5	(0,2,0)
24.30	3.6634	4.1	(0,2,-1)
25.69	3.4682	10.5	(1,0,-1)
26.68	3.3407	21.6	(1,-1,0)
27.26	3.2711	15.3	(0,1,2)
27.56	3.2368	21.4	(1,0,1)
27.64	3.2278	54.7	(1,1,0)
28.71	3.1092	2.7	(1,-1,1)
28.92	3.0871	40.4	(0,2,-2)
31.26	2.8616	5.6	(1,0,-2)
31.57	2.8336	79.8	(1,1,1)
32.17	2.7828	51.2	(1,1,-2)
32.52	2.7536	37.9	(0,1,-3)
32.96	2.7174	48.8	(0,0,3)
33.78	2.6532	12.4	(1,-2,0)
34.35	2.6105	13.8	(1,0,2)
34.43	2.6049	74.5	(1,-1,2)
34.57	2.5947	4.3	(1,-2,1)

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Energy Properties

Formation Energy/atom

0.19278

eV/atom

Energy/atom

-3.96758

eV/atom

Energy above Hull

0.2471

eV/atom

Uncorrected Energy

-4.0149

eV/atom

Volume/atom

18.85

Å³

c/a Ratio

2.2752

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

Si · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcat aaaefyzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073470

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073470, 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   3.68668900
_cell_length_b   7.52988829
_cell_length_c   8.38787707
_cell_angle_alpha   102.56168170
_cell_angle_beta   94.86344805
_cell_angle_gamma   91.33807021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   226.24912455
_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  0.55653900  0.98934200  0.90321200  1.0
  Mg  Mg1  1  0.50638500  0.66542200  0.52535800  1.0
  Mg  Mg2  1  0.00975900  0.00680400  0.48178100  1.0
  Mg  Mg3  1  0.08220300  0.35988000  0.97383800  1.0
  Si  Si4  1  0.03265500  0.69859400  0.79696400  1.0
  Si  Si5  1  0.87910800  0.35042600  0.32887500  1.0
  Si  Si6  1  0.55503100  0.22078900  0.69889800  1.0
  Si  Si7  1  0.46605100  0.85026600  0.22091500  1.0
  Si  Si8  1  0.97018700  0.65639600  0.26581900  1.0
  Si  Si9  1  0.04150600  0.38978700  0.62284000  1.0
  Si  Si10  1  0.34247800  0.16880600  0.20882400  1.0
  Si  Si11  1  0.57384700  0.64348800  0.97267700  1.0

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