MgSi2

传统材料 TRA

MP-ID: mp-1073672 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073672

Elements

Sites

Density

2.5655

g/cm³

Volume

416.72

Å³

Cell a

6.0836

Cell b

7.2334

Cell c

9.7663

α Angle

101.60

β Angle

98.02

γ Angle

89.95

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
9.34	9.4697	4.1	(0,0,1)
14.01	6.3203	2.8	(0,1,-1)
17.09	5.1893	1.0	(0,1,1)
19.08	4.6524	9.4	(1,-1,0)
19.61	4.5259	3.2	(1,1,0)
19.64	4.5206	2.9	(1,1,-1)
20.34	4.3670	6.1	(0,1,-2)
25.15	3.5414	1.3	(0,2,0)
28.79	3.1010	1.7	(1,2,-1)
28.89	3.0906	2.1	(1,-2,0)
29.62	3.0161	1.6	(1,2,0)
29.67	3.0109	8.5	(2,0,0)
29.83	2.9950	4.0	(2,0,-1)
30.45	2.9352	1.5	(1,1,-3)
31.03	2.8824	3.1	(1,2,-2)
31.37	2.8518	3.0	(1,-2,-1)
32.02	2.7952	4.5	(2,1,-1)
32.46	2.7584	1.7	(2,0,1)
32.64	2.7435	2.0	(2,1,0)
32.89	2.7232	2.2	(2,-1,-1)
32.92	2.7210	14.0	(1,-2,2)
33.30	2.6903	11.2	(1,2,1)
33.34	2.6876	4.1	(0,1,3)
33.86	2.6473	1.6	(2,-1,1)

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Energy Properties

Formation Energy/atom

0.19039

eV/atom

Energy/atom

-3.96997

eV/atom

Energy above Hull

0.2447

eV/atom

Uncorrected Energy

-4.0173

eV/atom

Volume/atom

17.36

Å³

c/a Ratio

1.6053

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.539

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjckj aaadzjyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073672

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073672, 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   6.08364000
_cell_length_b   7.23338719
_cell_length_c   9.76631467
_cell_angle_alpha   101.59980717
_cell_angle_beta   98.01515887
_cell_angle_gamma   89.94623213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   416.71689752
_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  0.42049400  0.20653600  0.63718900  1.0
  Mg  Mg1  1  0.52888200  0.32919500  0.12593500  1.0
  Mg  Mg2  1  0.08603500  0.88626900  0.36382900  1.0
  Mg  Mg3  1  0.96865900  0.76553600  0.87588100  1.0
  Mg  Mg4  1  0.57950600  0.79346400  0.36281100  1.0
  Mg  Mg5  1  0.47111800  0.67080500  0.87406500  1.0
  Mg  Mg6  1  0.91396500  0.11373100  0.63617100  1.0
  Mg  Mg7  1  0.03134100  0.23446400  0.12411900  1.0
  Si  Si8  1  0.62509400  0.82875400  0.65538500  1.0
  Si  Si9  1  0.73316000  0.93582100  0.11362000  1.0
  Si  Si10  1  0.28147700  0.51122900  0.41215500  1.0
  Si  Si11  1  0.15874500  0.38786200  0.87659300  1.0
  Si  Si12  1  0.37490600  0.17124600  0.34461500  1.0
  Si  Si13  1  0.26684000  0.06417900  0.88638000  1.0
  Si  Si14  1  0.71852300  0.48877100  0.58784500  1.0
  Si  Si15  1  0.84125500  0.61213800  0.12340700  1.0
  Si  Si16  1  0.88090800  0.49602300  0.36019200  1.0
  Si  Si17  1  0.76554600  0.39289000  0.87315400  1.0
  Si  Si18  1  0.22870000  0.83089900  0.64330500  1.0
  Si  Si19  1  0.33155800  0.93038600  0.11209300  1.0
  Si  Si20  1  0.11909200  0.50397700  0.63980800  1.0
  Si  Si21  1  0.23445400  0.60711000  0.12684600  1.0
  Si  Si22  1  0.77130000  0.16910100  0.35669500  1.0
  Si  Si23  1  0.66844200  0.06961400  0.88790700  1.0

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