MgSi2

传统材料 TRA

MP-ID: mp-1073277 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073277

Elements

Sites

Density

2.6291

g/cm³

Volume

203.32

Å³

Cell a

4.5399

Cell b

5.1262

Cell c

9.6252

α Angle

87.82

β Angle

89.01

γ Angle

65.27

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
9.19	9.6183	8.6	(0,0,1)
18.45	4.8091	9.8	(0,0,2)
19.07	4.6536	2.6	(0,1,0)
20.92	4.2459	1.0	(0,1,1)
21.49	4.1344	3.2	(0,1,-1)
23.46	3.7920	3.3	(1,0,1)
24.18	3.6805	5.3	(1,1,-1)
28.43	3.1391	2.1	(1,1,2)
28.49	3.1326	1.2	(1,0,2)
28.53	3.1282	2.5	(1,0,-2)
29.33	3.0452	1.1	(1,1,-2)
33.40	2.6830	29.9	(0,1,3)
34.51	2.5993	1.6	(0,1,-3)
34.57	2.5946	3.1	(1,-1,0)
35.21	2.5487	25.6	(1,1,3)
35.44	2.5328	6.0	(1,0,3)
35.49	2.5293	25.3	(1,0,-3)
35.50	2.5287	3.1	(1,2,0)
36.32	2.4733	6.8	(1,1,-3)
37.40	2.4046	40.9	(0,0,4)
38.70	2.3268	1.0	(0,2,0)
39.15	2.3008	39.0	(1,-1,-2)
39.54	2.2793	20.2	(0,2,1)
39.64	2.2738	40.5	(1,2,2)

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Energy Properties

Formation Energy/atom

0.19230

eV/atom

Energy/atom

-3.96807

eV/atom

Energy above Hull

0.2466

eV/atom

Uncorrected Energy

-4.0154

eV/atom

Volume/atom

16.94

Å³

c/a Ratio

2.1202

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

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

0.538

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbsx aaaeaida

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073277

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073277, 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   4.53985600
_cell_length_b   5.12619648
_cell_length_c   9.62521228
_cell_angle_alpha   87.82152733
_cell_angle_beta   89.01459290
_cell_angle_gamma   65.27488437
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   203.31734733
_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  0.09687900  0.29789800  0.88870400  1.0
  Mg  Mg1  1  0.90312100  0.70210200  0.11129600  1.0
  Mg  Mg2  1  0.74987500  0.99683400  0.39097200  1.0
  Mg  Mg3  1  0.25012500  0.00316600  0.60902800  1.0
  Si  Si4  1  0.60695300  0.29586200  0.09097300  1.0
  Si  Si5  1  0.39304700  0.70413800  0.90902700  1.0
  Si  Si6  1  0.53358700  0.41771800  0.69842100  1.0
  Si  Si7  1  0.06357200  0.37657400  0.37659200  1.0
  Si  Si8  1  0.78232900  0.93749600  0.82566100  1.0
  Si  Si9  1  0.21767100  0.06250400  0.17433900  1.0
  Si  Si10  1  0.46641300  0.58228200  0.30157900  1.0
  Si  Si11  1  0.93642800  0.62342600  0.62340800  1.0

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