MgSi2

传统材料 TRA

MP-ID: mp-1073647 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073647

Elements

Sites

Density

2.5303

g/cm³

Volume

422.50

Å³

Cell a

6.3765

Cell b

7.2360

Cell c

9.6197

α Angle

92.86

β Angle

105.52

γ Angle

97.35

Space Group

P-1

Point Group

-1

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
9.58	9.2328	69.0	(0,0,1)
12.38	7.1487	2.7	(0,1,0)
14.99	5.9100	11.5	(0,1,-1)
16.34	5.4259	2.7	(0,1,1)
18.70	4.7444	4.7	(1,-1,-1)
19.23	4.6164	2.8	(0,0,2)
19.58	4.5330	3.9	(1,0,1)
20.37	4.3601	1.4	(1,1,-1)
20.52	4.3274	1.7	(1,1,0)
20.69	4.2922	15.4	(1,0,-2)
21.55	4.1236	5.8	(1,-1,1)
23.85	3.7312	9.3	(0,1,2)
23.95	3.7157	6.7	(1,-1,-2)
24.42	3.6450	14.9	(1,1,-2)
24.81	3.5884	4.5	(1,1,1)
25.93	3.4367	9.4	(0,2,-1)
27.02	3.2999	1.7	(1,-2,0)
27.30	3.2666	2.8	(1,0,2)
28.08	3.1775	7.3	(1,-2,-1)
28.27	3.1573	9.2	(2,0,-1)
28.39	3.1436	1.0	(1,-1,2)
29.01	3.0776	20.3	(0,0,3)
29.36	3.0417	18.6	(1,-2,1)
29.39	3.0387	4.8	(2,0,0)

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Energy Properties

Formation Energy/atom

0.24141

eV/atom

Energy/atom

-3.91896

eV/atom

Energy above Hull

0.2957

eV/atom

Uncorrected Energy

-3.9663

eV/atom

Volume/atom

17.60

Å³

c/a Ratio

1.5086

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

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

0.505

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcjf aaadzrfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073647

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073647, 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   6.37645200
_cell_length_b   7.23596640
_cell_length_c   9.61970361
_cell_angle_alpha   92.86236581
_cell_angle_beta   105.52207946
_cell_angle_gamma   97.34707574
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   422.50345110
_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  0.86350700  0.39896500  0.85662300  1.0
  Mg  Mg1  1  0.13649300  0.60103500  0.14337700  1.0
  Mg  Mg2  1  0.21296700  0.93802700  0.46271800  1.0
  Mg  Mg3  1  0.46666100  0.23946000  0.30353900  1.0
  Mg  Mg4  1  0.16814100  0.40276100  0.63100000  1.0
  Mg  Mg5  1  0.83185900  0.59723900  0.36900000  1.0
  Mg  Mg6  1  0.53333900  0.76054000  0.69646100  1.0
  Mg  Mg7  1  0.78703300  0.06197300  0.53728200  1.0
  Si  Si8  1  0.66429100  0.05367200  0.95388300  1.0
  Si  Si9  1  0.04901400  0.26795800  0.33351000  1.0
  Si  Si10  1  0.34202600  0.57393800  0.42432800  1.0
  Si  Si11  1  0.70503100  0.34679500  0.12084700  1.0
  Si  Si12  1  0.50317000  0.14656900  0.70392900  1.0
  Si  Si13  1  0.68751400  0.65195300  0.02754500  1.0
  Si  Si14  1  0.29496900  0.65320500  0.87915300  1.0
  Si  Si15  1  0.05999600  0.16244900  0.09060700  1.0
  Si  Si16  1  0.95098600  0.73204200  0.66649000  1.0
  Si  Si17  1  0.31248600  0.34804700  0.97245500  1.0
  Si  Si18  1  0.94000400  0.83755100  0.90939300  1.0
  Si  Si19  1  0.49683000  0.85343100  0.29607100  1.0
  Si  Si20  1  0.16150100  0.08883600  0.77755100  1.0
  Si  Si21  1  0.65797400  0.42606200  0.57567200  1.0
  Si  Si22  1  0.83849900  0.91116400  0.22244900  1.0
  Si  Si23  1  0.33570900  0.94632800  0.04611700  1.0

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