MgSi2

传统材料 TRA

MP-ID: mp-1073451 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073451

Elements

Sites

Density

2.6004

g/cm³

Volume

205.56

Å³

Cell a

4.7712

Cell b

5.9345

Cell c

7.6956

α Angle

109.16

β Angle

92.89

γ Angle

89.44

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
12.19	7.2601	1.1	(0,0,1)
16.51	5.3707	2.8	(0,1,-1)
18.62	4.7650	2.0	(1,0,0)
21.79	4.0781	6.5	(1,0,-1)
24.43	3.6435	3.9	(1,-1,0)
24.45	3.6404	1.2	(0,1,-2)
24.60	3.6188	3.4	(1,1,-1)
24.61	3.6178	1.3	(1,1,0)
29.29	3.0494	4.8	(1,-1,-1)
30.18	2.9616	10.5	(0,2,-1)
30.23	2.9567	3.0	(1,1,1)
31.93	2.8028	17.0	(0,2,0)
33.37	2.6853	13.7	(0,2,-2)
33.53	2.6729	26.6	(0,1,2)
35.24	2.5467	14.7	(0,1,-3)
35.48	2.5299	5.5	(1,2,-1)
35.91	2.5010	6.6	(1,-2,1)
37.10	2.4235	9.6	(1,-2,0)
37.15	2.4200	11.5	(0,0,3)
37.34	2.4083	38.1	(1,2,0)
37.76	2.3825	100.0	(2,0,0)
37.93	2.3722	75.9	(1,-1,-2)
37.96	2.3701	58.4	(1,2,-2)
38.02	2.3667	17.0	(0,2,1)

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Energy Properties

Formation Energy/atom

0.24756

eV/atom

Energy/atom

-3.91281

eV/atom

Energy above Hull

0.3019

eV/atom

Uncorrected Energy

-3.9601

eV/atom

Volume/atom

17.13

Å³

c/a Ratio

1.6129

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.503

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcae aaadxttf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073451

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073451, 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   4.77117900
_cell_length_b   5.93448144
_cell_length_c   7.69555819
_cell_angle_alpha   109.16152187
_cell_angle_beta   92.88740946
_cell_angle_gamma   89.44001710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   205.55702323
_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  0.87120500  0.34995300  0.07122900  1.0
  Mg  Mg1  1  0.86073800  0.36105600  0.70006200  1.0
  Mg  Mg2  1  0.36615900  0.68619500  0.73896900  1.0
  Mg  Mg3  1  0.80719400  0.97003700  0.31738400  1.0
  Si  Si4  1  0.90044900  0.82204200  0.95495700  1.0
  Si  Si5  1  0.36195400  0.32110000  0.89594400  1.0
  Si  Si6  1  0.72463200  0.52727100  0.41615300  1.0
  Si  Si7  1  0.32582400  0.02109900  0.55510500  1.0
  Si  Si8  1  0.32463500  0.67971800  0.22453700  1.0
  Si  Si9  1  0.35500500  0.03515000  0.08119900  1.0
  Si  Si10  1  0.85357600  0.89037900  0.65885200  1.0
  Si  Si11  1  0.24886000  0.33603100  0.38534100  1.0

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