MgSi2

传统材料 TRA

MP-ID: mp-1073369 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073369

Elements

Sites

Density

2.3955

g/cm³

Volume

223.14

Å³

Cell a

3.6689

Cell b

5.9434

Cell c

11.0389

α Angle

102.60

β Angle

91.71

γ Angle

107.29

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
8.25	10.7171	9.6	(0,0,1)
16.24	5.4583	50.1	(0,1,-1)
16.54	5.3585	1.4	(0,0,2)
19.79	4.4867	5.8	(0,1,1)
24.93	3.5724	1.5	(0,0,3)
25.80	3.4534	3.2	(0,1,2)
26.07	3.4180	1.6	(1,0,-1)
26.30	3.3882	9.2	(0,1,-3)
27.37	3.2590	4.3	(1,-1,-1)
27.71	3.2194	4.3	(1,0,1)
29.11	3.0676	3.9	(1,0,-2)
29.96	2.9822	9.7	(1,-1,2)
31.54	2.8369	4.6	(0,2,-1)
32.49	2.7560	10.8	(0,2,0)
32.96	2.7172	18.3	(0,1,3)
33.44	2.6793	100.0	(0,0,4)
33.88	2.6457	11.4	(1,1,-1)
34.06	2.6320	22.3	(1,0,-3)
34.41	2.6064	63.4	(1,-2,1)
34.46	2.6024	50.3	(1,1,0)
34.64	2.5892	71.6	(1,-2,0)
35.14	2.5535	17.9	(1,-1,3)
35.39	2.5360	70.4	(1,1,-2)
36.23	2.4795	13.8	(1,-2,2)

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Energy Properties

Formation Energy/atom

0.17438

eV/atom

Energy/atom

-3.98599

eV/atom

Energy above Hull

0.2287

eV/atom

Uncorrected Energy

-4.0333

eV/atom

Volume/atom

18.60

Å³

c/a Ratio

3.0088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0028

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

0.550

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjbwq aaaefynu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073369

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073369, 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   3.66891800
_cell_length_b   5.94341104
_cell_length_c   11.03888849
_cell_angle_alpha   102.60306945
_cell_angle_beta   91.71423641
_cell_angle_gamma   107.28566170
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   223.14048702
_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  0.43578900  0.48749800  0.64520200  1.0
  Mg  Mg1  1  0.22779000  0.96584000  0.86814300  1.0
  Mg  Mg2  1  0.77221000  0.03416000  0.13185700  1.0
  Mg  Mg3  1  0.56421100  0.51250200  0.35479800  1.0
  Si  Si4  1  0.54711500  0.59544800  0.91334900  1.0
  Si  Si5  1  0.08800500  0.80976800  0.58121600  1.0
  Si  Si6  1  0.91199500  0.19023200  0.41878400  1.0
  Si  Si7  1  0.45288500  0.40455200  0.08665100  1.0
  Si  Si8  1  0.73150900  0.08924900  0.62113000  1.0
  Si  Si9  1  0.90905500  0.33433100  0.82748200  1.0
  Si  Si10  1  0.09094500  0.66566900  0.17251800  1.0
  Si  Si11  1  0.26849100  0.91075100  0.37887000  1.0

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