MgSi2

传统材料 TRA

MP-ID: mp-1073395 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073395

Elements

Sites

Density

2.5524

g/cm³

Volume

418.86

Å³

Cell a

5.8943

Cell b

7.4935

Cell c

10.2303

α Angle

110.66

β Angle

89.33

γ Angle

97.54

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
9.25	9.5658	2.9	(0,0,1)
12.74	6.9467	2.8	(0,1,0)
12.82	6.9029	1.9	(0,1,-1)
15.17	5.8393	1.4	(1,0,0)
18.25	4.8612	2.8	(0,1,1)
18.42	4.8165	1.0	(0,1,-2)
18.55	4.7829	6.8	(0,0,2)
23.26	3.8235	2.5	(1,-1,2)
23.60	3.7696	4.5	(1,0,-2)
23.96	3.7142	1.4	(0,2,-1)
24.49	3.6343	1.2	(1,0,2)
26.71	3.3379	2.2	(1,-2,1)
28.05	3.1811	4.4	(1,-2,0)
28.58	3.1228	1.5	(1,-2,2)
30.14	2.9654	1.8	(1,-1,3)
30.61	2.9203	4.6	(0,2,-3)
30.86	2.8976	3.5	(1,1,-3)
31.59	2.8326	4.6	(2,-1,0)
31.71	2.8220	3.2	(2,0,-1)
32.24	2.7762	1.6	(1,-2,-1)
32.39	2.7638	2.7	(2,0,1)
32.49	2.7557	2.0	(1,0,3)
33.18	2.6998	31.6	(1,-2,3)
33.97	2.6393	23.2	(2,-1,-1)

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Energy Properties

Formation Energy/atom

0.25513

eV/atom

Energy/atom

-3.90524

eV/atom

Energy above Hull

0.3094

eV/atom

Uncorrected Energy

-3.9526

eV/atom

Volume/atom

17.45

Å³

c/a Ratio

1.7356

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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)

aaacjbyz aaadzkus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073395

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073395, 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…

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Raw CIF Data

# generated using pymatgen
data_MgSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89432100
_cell_length_b   7.49349633
_cell_length_c   10.23025553
_cell_angle_alpha   110.65812690
_cell_angle_beta   89.32801654
_cell_angle_gamma   97.54290004
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   418.85719761
_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  0.22476200  0.73611800  0.89638100  1.0
  Mg  Mg1  1  0.78729000  0.07033500  0.21386000  1.0
  Mg  Mg2  1  0.65857200  0.06709700  0.63658300  1.0
  Mg  Mg3  1  0.66828700  0.44479000  0.14784600  1.0
  Mg  Mg4  1  0.92286300  0.47012700  0.62483400  1.0
  Mg  Mg5  1  0.15065400  0.43203600  0.34198400  1.0
  Mg  Mg6  1  0.14493600  0.06996300  0.72408300  1.0
  Mg  Mg7  1  0.40452100  0.40643300  0.63418400  1.0
  Si  Si8  1  0.17763600  0.42465900  0.05999800  1.0
  Si  Si9  1  0.45004300  0.08231400  0.40163200  1.0
  Si  Si10  1  0.91837400  0.76555200  0.48834500  1.0
  Si  Si11  1  0.37360100  0.77645900  0.17529900  1.0
  Si  Si12  1  0.92489600  0.40829100  0.87225400  1.0
  Si  Si13  1  0.27568000  0.10325100  0.12966400  1.0
  Si  Si14  1  0.66339400  0.78904000  0.75938300  1.0
  Si  Si15  1  0.52553700  0.72879900  0.39143500  1.0
  Si  Si16  1  0.30023400  0.72926500  0.59974100  1.0
  Si  Si17  1  0.73856000  0.71707200  0.98608800  1.0
  Si  Si18  1  0.54210800  0.07700500  0.94015700  1.0
  Si  Si19  1  0.98416700  0.77008100  0.25368900  1.0
  Si  Si20  1  0.49772100  0.35928600  0.88199700  1.0
  Si  Si21  1  0.04896800  0.09495800  0.45255200  1.0
  Si  Si22  1  0.64819200  0.40250200  0.39816100  1.0
  Si  Si23  1  0.94920200  0.04331500  0.95887100  1.0

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