MgSi2

传统材料 TRA

MP-ID: mp-1073405 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073405

Elements

Sites

Density

2.4089

g/cm³

Volume

221.90

Å³

Cell a

3.6974

Cell b

5.3318

Cell c

11.9448

α Angle

87.39

β Angle

88.62

γ Angle

70.62

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
7.41	11.9319	7.1	(0,0,1)
14.85	5.9659	11.2	(0,0,2)
17.65	5.0258	8.8	(0,1,0)
18.89	4.6991	28.0	(0,1,1)
19.44	4.5672	4.8	(0,1,-1)
22.35	3.9773	10.0	(0,0,3)
22.68	3.9213	4.6	(0,1,2)
23.60	3.7705	3.3	(0,1,-2)
26.63	3.3473	12.8	(1,1,1)
26.70	3.3391	3.6	(1,0,-1)
27.17	3.2822	3.0	(1,1,-1)
28.05	3.1810	1.5	(0,1,3)
29.18	3.0602	2.9	(0,1,-3)
29.43	3.0354	19.4	(1,1,2)
29.54	3.0237	14.2	(1,0,2)
29.80	2.9985	20.0	(1,0,-2)
29.96	2.9830	17.0	(0,0,4)
30.40	2.9401	3.3	(1,1,-2)
33.76	2.6550	18.7	(1,1,3)
34.02	2.6349	24.4	(1,0,3)
34.34	2.6112	10.7	(0,1,4)
34.36	2.6099	38.9	(1,0,-3)
35.05	2.5599	20.6	(1,1,-3)
35.60	2.5215	100.0	(0,1,-4)

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Energy Properties

Formation Energy/atom

0.18992

eV/atom

Energy/atom

-3.97045

eV/atom

Energy above Hull

0.2442

eV/atom

Uncorrected Energy

-4.0178

eV/atom

Volume/atom

18.49

Å³

c/a Ratio

3.2306

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

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

0.540

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbxy aaadcivc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073405

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073405, 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   3.69740100
_cell_length_b   5.33180014
_cell_length_c   11.94478382
_cell_angle_alpha   87.39094110
_cell_angle_beta   88.61535925
_cell_angle_gamma   70.62393210
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   221.89946990
_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  0.40892100  0.06982600  0.86441900  1.0
  Mg  Mg1  1  0.05661100  0.70690000  0.07255600  1.0
  Mg  Mg2  1  0.46320000  0.78652700  0.30705700  1.0
  Mg  Mg3  1  0.73064900  0.44776600  0.68194200  1.0
  Si  Si4  1  0.73888100  0.30380500  0.19380900  1.0
  Si  Si5  1  0.10734300  0.66718700  0.82607200  1.0
  Si  Si6  1  0.06869600  0.82983600  0.53203900  1.0
  Si  Si7  1  0.75953500  0.18461800  0.38927700  1.0
  Si  Si8  1  0.70009200  0.46031800  0.92809500  1.0
  Si  Si9  1  0.32811000  0.13157100  0.09665500  1.0
  Si  Si10  1  0.16828900  0.38101300  0.48013700  1.0
  Si  Si11  1  0.47000900  0.03040500  0.62817300  1.0

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