MgSi2

传统材料 TRA

MP-ID: mp-1073465 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi2

MP-ID

mp-1073465

Elements

Sites

Density

2.5033

g/cm³

Volume

213.53

Å³

Cell a

3.7936

Cell b

4.6563

Cell c

13.1539

α Angle

85.94

β Angle

85.46

γ Angle

67.34

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
6.75	13.1001	19.6	(0,0,1)
20.34	4.3667	2.5	(0,0,3)
20.69	4.2927	2.6	(0,1,0)
22.07	4.0274	2.5	(0,1,-1)
24.29	3.6647	2.0	(0,1,2)
25.30	3.5203	1.4	(0,1,-2)
26.01	3.4254	6.8	(1,1,0)
26.29	3.3896	14.4	(1,1,1)
26.77	3.3306	11.6	(1,0,-1)
27.23	3.2750	5.9	(0,0,4)
27.50	3.2432	5.0	(1,1,-1)
28.26	3.1583	10.5	(1,0,2)
28.29	3.1544	5.6	(1,1,2)
28.51	3.1306	3.2	(0,1,3)
29.64	3.0139	1.1	(1,0,-2)
29.82	2.9963	8.1	(0,1,-3)
30.52	2.9289	28.0	(1,1,-2)
31.71	2.8215	24.2	(1,1,3)
31.88	2.8069	14.3	(1,0,3)
33.69	2.6606	49.0	(0,1,4)
33.74	2.6567	22.4	(1,0,-3)
34.22	2.6200	12.8	(0,0,5)
34.71	2.5843	28.2	(1,1,-3)
35.19	2.5504	30.6	(0,1,-4)

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Energy Properties

Formation Energy/atom

0.23766

eV/atom

Energy/atom

-3.92271

eV/atom

Energy above Hull

0.2920

eV/atom

Uncorrected Energy

-3.9700

eV/atom

Volume/atom

17.79

Å³

c/a Ratio

3.4674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0039

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

0.508

Family

Binary Alloy

Matrix Element

Si · 0.667

Related Tasks

Related computation task IDs (2)

aaacjcar aaadbncw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073465

Reference Citation

The crystal structure and related material properties of MgSi2 were obtained from the Materials Project database (MP-ID: mp-1073465, 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   3.79355500
_cell_length_b   4.65628418
_cell_length_c   13.15392157
_cell_angle_alpha   85.94050013
_cell_angle_beta   85.46243556
_cell_angle_gamma   67.33811806
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi2
_chemical_formula_sum   'Mg4 Si8'
_cell_volume   213.53321026
_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  0.55310000  0.97682800  0.12459400  1.0
  Mg  Mg1  1  0.19513800  0.80669000  0.95096100  1.0
  Mg  Mg2  1  0.33244100  0.66772400  0.70647200  1.0
  Mg  Mg3  1  0.90210500  0.16494600  0.29929700  1.0
  Si  Si4  1  0.92209000  0.41036100  0.84785900  1.0
  Si  Si5  1  0.23905500  0.54804100  0.20264000  1.0
  Si  Si6  1  0.19552300  0.55835600  0.40020200  1.0
  Si  Si7  1  0.00382800  0.42669700  0.57197200  1.0
  Si  Si8  1  0.86523900  0.40503300  0.03988900  1.0
  Si  Si9  1  0.60714200  0.06176500  0.80311800  1.0
  Si  Si10  1  0.66785200  0.06869100  0.60827500  1.0
  Si  Si11  1  0.51628800  0.90514900  0.44446200  1.0

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