MgSi2

传统材料 TRA

MP-ID: mp-1073562 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073562

Elements

Sites

Density

2.6414

g/cm³

Volume

202.36

Å³

Cell a

5.1649

Cell b

5.6653

Cell c

7.6888

α Angle

84.14

β Angle

85.36

γ Angle

64.82

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
11.58	7.6420	3.1	(0,0,1)
17.35	5.1126	3.2	(0,1,0)
19.00	4.6701	6.9	(1,0,0)
20.16	4.4048	5.8	(0,1,1)
21.63	4.1093	1.0	(0,1,-1)
21.89	4.0610	7.0	(1,0,1)
23.28	3.8210	1.0	(0,0,2)
28.09	3.1771	3.2	(0,1,2)
30.23	2.9562	2.0	(0,1,-2)
30.85	2.8987	2.7	(1,0,-2)
30.89	2.8946	2.4	(1,-1,0)
32.07	2.7908	11.4	(1,2,0)
32.24	2.7766	1.5	(1,1,-2)
32.97	2.7166	5.6	(1,2,1)
35.10	2.5563	1.3	(0,2,0)
35.23	2.5473	4.7	(0,0,3)
35.40	2.5357	18.7	(1,2,-1)
36.21	2.4809	4.0	(0,2,1)
37.83	2.3782	1.9	(2,1,-1)
37.84	2.3779	2.2	(1,2,2)
37.94	2.3714	77.8	(0,2,-1)
38.28	2.3515	13.8	(0,1,3)
38.67	2.3284	93.2	(1,1,3)
38.71	2.3260	88.5	(1,-1,-2)

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Energy Properties

Formation Energy/atom

0.25438

eV/atom

Energy/atom

-3.90599

eV/atom

Energy above Hull

0.3087

eV/atom

Uncorrected Energy

-3.9533

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.4887

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjceo aaaeahog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073562

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073562, 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   5.16489700
_cell_length_b   5.66529631
_cell_length_c   7.68880370
_cell_angle_alpha   84.14015206
_cell_angle_beta   85.35639746
_cell_angle_gamma   64.82232838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   202.36498482
_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  0.36391500  0.92116500  0.75429500  1.0
  Mg  Mg1  1  0.19544600  0.02091500  0.12008800  1.0
  Mg  Mg2  1  0.53865100  0.71380100  0.40874000  1.0
  Mg  Mg3  1  0.29248600  0.45956300  0.90350600  1.0
  Si  Si4  1  0.61473200  0.20496800  0.20098600  1.0
  Si  Si5  1  0.83763500  0.39689200  0.75287500  1.0
  Si  Si6  1  0.02649000  0.18176400  0.46439400  1.0
  Si  Si7  1  0.52320700  0.22875200  0.51969900  1.0
  Si  Si8  1  0.73531900  0.58124000  0.06230600  1.0
  Si  Si9  1  0.80579800  0.97742100  0.90512500  1.0
  Si  Si10  1  0.10995100  0.54693500  0.30253400  1.0
  Si  Si11  1  0.95644300  0.76635300  0.60567000  1.0

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