MgSi2

传统材料 TRA

MP-ID: mp-1073371 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073371

Elements

Sites

Density

2.4105

g/cm³

Volume

221.76

Å³

Cell a

5.3674

Cell b

5.5637

Cell c

8.5023

α Angle

74.11

β Angle

78.61

γ Angle

65.84

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
10.87	8.1387	5.1	(0,0,1)
17.89	4.9570	1.4	(0,1,0)
18.20	4.8740	17.0	(1,0,0)
20.07	4.4237	9.4	(1,1,1)
20.17	4.4020	11.3	(1,1,0)
20.31	4.3735	7.7	(1,0,1)
21.84	4.0693	2.1	(0,0,2)
22.15	4.0128	15.9	(1,0,-1)
25.14	3.5421	5.8	(0,1,2)
25.32	3.5182	9.8	(1,1,2)
25.56	3.4857	15.1	(1,1,-1)
27.14	3.2851	16.9	(1,0,2)
29.94	2.9840	21.1	(1,0,-2)
30.17	2.9621	14.0	(1,-1,0)
31.30	2.8575	12.9	(0,1,-2)
31.41	2.8479	7.4	(1,-1,-1)
32.89	2.7231	29.0	(1,-1,1)
33.02	2.7129	41.0	(0,0,3)
33.61	2.6662	15.4	(1,1,3)
33.69	2.6604	20.6	(2,1,1)
33.84	2.6489	45.0	(1,2,0)
33.92	2.6426	19.2	(1,1,-2)
34.08	2.6307	100.0	(0,1,3)
34.35	2.6108	4.6	(2,1,0)

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Energy Properties

Formation Energy/atom

0.17692

eV/atom

Energy/atom

-3.98345

eV/atom

Energy above Hull

0.2312

eV/atom

Uncorrected Energy

-4.0308

eV/atom

Volume/atom

18.48

Å³

c/a Ratio

1.5841

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0089

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

0.548

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwr aaadxohn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073371

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073371, 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   5.36737300
_cell_length_b   5.56371228
_cell_length_c   8.50224555
_cell_angle_alpha   74.11404012
_cell_angle_beta   78.60931650
_cell_angle_gamma   65.84199096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   221.75516760
_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  0.88252400  0.70273700  0.77604000  1.0
  Mg  Mg1  1  0.09753200  0.67070900  0.11542400  1.0
  Mg  Mg2  1  0.59312800  0.69272600  0.46603000  1.0
  Mg  Mg3  1  0.48320200  0.30490100  0.81773000  1.0
  Si  Si4  1  0.30133500  0.05031700  0.18032000  1.0
  Si  Si5  1  0.32623900  0.85867000  0.79083600  1.0
  Si  Si6  1  0.97037000  0.96823200  0.40292500  1.0
  Si  Si7  1  0.20066600  0.47888400  0.48971300  1.0
  Si  Si8  1  0.63091200  0.63682700  0.11280600  1.0
  Si  Si9  1  0.01848900  0.19050100  0.94898000  1.0
  Si  Si10  1  0.53087800  0.26349300  0.28532200  1.0
  Si  Si11  1  0.96449500  0.18216300  0.61409200  1.0

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