MgSi2

传统材料 TRA

MP-ID: mp-1073416 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073416

Elements

Sites

Density

2.3935

g/cm³

Volume

223.32

Å³

Cell a

3.7305

Cell b

5.3973

Cell c

11.9319

α Angle

84.82

β Angle

81.82

γ Angle

70.06

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
7.49	11.7985	15.2	(0,0,1)
15.02	5.8993	12.7	(0,0,2)
17.50	5.0688	39.9	(0,1,0)
22.61	3.9329	17.5	(0,0,3)
22.61	3.9328	4.4	(0,1,2)
23.65	3.7620	2.3	(0,1,-2)
25.80	3.4531	1.2	(1,0,1)
27.56	3.2366	3.3	(1,0,-1)
27.90	3.1973	22.2	(1,1,2)
27.95	3.1917	57.8	(1,1,-1)
28.09	3.1771	2.2	(0,1,3)
28.17	3.1683	32.8	(1,0,2)
29.36	3.0418	8.9	(0,1,-3)
30.30	2.9496	44.1	(0,0,4)
31.35	2.8536	81.6	(1,0,-2)
31.82	2.8123	48.4	(1,1,3)
31.89	2.8059	5.2	(1,1,-2)
32.24	2.7763	23.6	(1,0,3)
34.49	2.6007	57.1	(0,1,4)
35.42	2.5344	26.8	(0,2,0)
35.82	2.5069	52.9	(1,-1,0)
35.91	2.5010	19.3	(0,1,-4)
35.91	2.5010	11.0	(0,2,1)
36.05	2.4914	1.3	(1,2,1)

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Energy Properties

Formation Energy/atom

0.16653

eV/atom

Energy/atom

-3.99384

eV/atom

Energy above Hull

0.2208

eV/atom

Uncorrected Energy

-4.0412

eV/atom

Volume/atom

18.61

Å³

c/a Ratio

3.1985

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

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

0.555

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbym aaaefwkr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073416

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073416, 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   3.73049600
_cell_length_b   5.39734021
_cell_length_c   11.93184637
_cell_angle_alpha   84.81915213
_cell_angle_beta   81.82003398
_cell_angle_gamma   70.06407475
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   223.32474618
_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  0.69904700  0.91920600  0.81961200  1.0
  Mg  Mg1  1  0.30095300  0.08079400  0.18038800  1.0
  Mg  Mg2  1  0.81085200  0.94491000  0.39054300  1.0
  Mg  Mg3  1  0.18914800  0.05509000  0.60945700  1.0
  Si  Si4  1  0.59817600  0.51866600  0.11337200  1.0
  Si  Si5  1  0.40182400  0.48133400  0.88662800  1.0
  Si  Si6  1  0.45108200  0.44224500  0.68852300  1.0
  Si  Si7  1  0.54891800  0.55775500  0.31147700  1.0
  Si  Si8  1  0.98818400  0.22206600  0.96344400  1.0
  Si  Si9  1  0.01181600  0.77793400  0.03655600  1.0
  Si  Si10  1  0.09879800  0.36646800  0.41294000  1.0
  Si  Si11  1  0.90120200  0.63353200  0.58706000  1.0

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