MgSi

传统材料 TRA

MP-ID: mp-1073829 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073829

Elements

Sites

Density

2.3522

g/cm³

Volume

221.91

Å³

Cell a

4.4287

Cell b

5.5389

Cell c

9.8632

α Angle

99.77

β Angle

93.90

γ Angle

110.03

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
9.18	9.6293	8.9	(0,0,1)
17.95	4.9417	5.6	(0,1,-1)
18.43	4.8147	12.0	(0,0,2)
22.27	3.9912	2.3	(1,0,-1)
22.65	3.9253	1.7	(0,1,-2)
23.94	3.7176	6.4	(1,-1,1)
24.45	3.6413	1.6	(1,-1,-1)
27.79	3.2098	1.3	(0,0,3)
28.00	3.1862	14.1	(0,1,2)
29.69	3.0093	6.4	(0,1,-3)
31.93	2.8032	40.2	(1,1,-1)
32.50	2.7551	1.4	(1,1,0)
32.95	2.7185	29.9	(1,0,-3)
34.08	2.6309	8.4	(1,-2,0)
34.18	2.6231	12.2	(1,-2,1)
34.53	2.5972	1.5	(0,2,-1)
35.25	2.5461	17.0	(0,2,0)
35.40	2.5353	42.8	(1,-1,3)
35.67	2.5174	77.6	(1,1,1)
36.36	2.4708	9.0	(0,2,-2)
36.47	2.4636	19.4	(1,-1,-3)
36.52	2.4604	97.1	(1,-2,-1)
36.81	2.4415	2.9	(1,-2,2)
37.35	2.4073	44.1	(0,0,4)

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Energy Properties

Formation Energy/atom

0.10278

eV/atom

Energy/atom

-3.42511

eV/atom

Energy above Hull

0.1842

eV/atom

Uncorrected Energy

-3.4606

eV/atom

Volume/atom

18.49

Å³

c/a Ratio

2.2271

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

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcos aaaefozt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073829

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073829, 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_MgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42870000
_cell_length_b   5.53886873
_cell_length_c   9.86318090
_cell_angle_alpha   99.77194894
_cell_angle_beta   93.90321337
_cell_angle_gamma   110.03469419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   221.91336565
_cell_formula_units_Z   6
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  0.62299200  0.20192900  0.14392900  1.0
  Mg  Mg1  1  0.05563300  0.19101800  0.67027600  1.0
  Mg  Mg2  1  0.23693800  0.41083800  0.37786200  1.0
  Mg  Mg3  1  0.94436700  0.80898200  0.32972400  1.0
  Mg  Mg4  1  0.76306200  0.58916200  0.62213800  1.0
  Mg  Mg5  1  0.37700800  0.79807100  0.85607100  1.0
  Si  Si6  1  0.31420700  0.59772800  0.13654800  1.0
  Si  Si7  1  0.37674700  0.85825100  0.57792700  1.0
  Si  Si8  1  0.68579300  0.40227200  0.86345200  1.0
  Si  Si9  1  0.10735600  0.20698800  0.95211700  1.0
  Si  Si10  1  0.89264400  0.79301200  0.04788300  1.0
  Si  Si11  1  0.62325300  0.14174900  0.42207300  1.0

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