MgSi2

传统材料 TRA

MP-ID: mp-1073630 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073630

Elements

Sites

Density

2.5248

g/cm³

Volume

423.43

Å³

Cell a

5.7412

Cell b

7.6094

Cell c

9.9720

α Angle

87.05

β Angle

81.80

γ Angle

79.20

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
8.96	9.8669	10.9	(0,0,1)
11.84	7.4722	1.6	(0,1,0)
15.05	5.8854	1.0	(0,1,-1)
17.98	4.9335	1.3	(0,0,2)
18.01	4.9258	3.6	(1,1,0)
19.01	4.6686	2.0	(1,1,1)
21.52	4.1286	1.2	(1,-1,0)
21.84	4.0698	1.4	(0,1,-2)
22.37	3.9752	3.9	(1,0,2)
22.62	3.9311	2.7	(1,-1,1)
23.72	3.7506	1.0	(1,1,2)
23.82	3.7361	5.8	(0,2,0)
25.27	3.5238	1.0	(0,2,1)
25.66	3.4721	2.7	(1,0,-2)
25.71	3.4650	2.6	(0,2,-1)
27.11	3.2890	1.1	(0,0,3)
29.38	3.0400	2.0	(1,-1,-2)
29.39	3.0389	1.3	(0,1,3)
29.59	3.0189	1.1	(1,0,3)
30.27	2.9525	2.4	(1,2,2)
30.38	2.9427	1.8	(0,2,-2)
32.00	2.7967	3.1	(1,-2,1)
32.06	2.7915	5.5	(2,1,1)
32.09	2.7890	2.8	(2,0,1)

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Energy Properties

Formation Energy/atom

0.22074

eV/atom

Energy/atom

-3.93963

eV/atom

Energy above Hull

0.2750

eV/atom

Uncorrected Energy

-3.9870

eV/atom

Volume/atom

17.64

Å³

c/a Ratio

1.7369

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

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

0.519

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjciw aaadzgzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073630

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073630, 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   5.74124300
_cell_length_b   7.60943518
_cell_length_c   9.97199747
_cell_angle_alpha   87.05317125
_cell_angle_beta   81.80254471
_cell_angle_gamma   79.19963181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg8 Si16'
_cell_volume   423.42665809
_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  0.72870300  0.04720000  0.69358600  1.0
  Mg  Mg1  1  0.27129700  0.95280000  0.30641400  1.0
  Mg  Mg2  1  0.21424300  0.57208700  0.03755100  1.0
  Mg  Mg3  1  0.49724500  0.30901300  0.23305800  1.0
  Mg  Mg4  1  0.13510800  0.05872800  0.86437400  1.0
  Mg  Mg5  1  0.86489200  0.94127200  0.13562600  1.0
  Mg  Mg6  1  0.50275500  0.69098700  0.76694200  1.0
  Mg  Mg7  1  0.78575700  0.42791300  0.96244900  1.0
  Si  Si8  1  0.63877900  0.38902100  0.56419100  1.0
  Si  Si9  1  0.10242600  0.22793900  0.11781900  1.0
  Si  Si10  1  0.50154000  0.83684900  0.01599500  1.0
  Si  Si11  1  0.72484600  0.07675300  0.41043200  1.0
  Si  Si12  1  0.38549700  0.36405800  0.78816000  1.0
  Si  Si13  1  0.70479100  0.76852700  0.49909600  1.0
  Si  Si14  1  0.27515400  0.92324700  0.58956800  1.0
  Si  Si15  1  0.97539700  0.32546800  0.35271200  1.0
  Si  Si16  1  0.89757400  0.77206100  0.88218100  1.0
  Si  Si17  1  0.29520900  0.23147300  0.50090400  1.0
  Si  Si18  1  0.02460300  0.67453200  0.64728800  1.0
  Si  Si19  1  0.61450300  0.63594200  0.21184000  1.0
  Si  Si20  1  0.00731000  0.35573800  0.69144400  1.0
  Si  Si21  1  0.49846000  0.16315100  0.98400500  1.0
  Si  Si22  1  0.99269000  0.64426200  0.30855600  1.0
  Si  Si23  1  0.36122100  0.61097900  0.43580900  1.0

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