MgSi

传统材料 TRA

MP-ID: mp-1073721 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073721

Elements

Sites

Density

2.2928

g/cm³

Volume

455.32

Å³

Cell a

5.5898

Cell b

6.1308

Cell c

13.7205

α Angle

100.26

β Angle

90.54

γ Angle

99.96

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
6.55	13.4895	10.9	(0,0,1)
13.13	6.7448	5.7	(0,0,2)
15.17	5.8412	3.7	(0,1,-1)
17.38	5.1016	5.3	(0,1,1)
17.66	5.0213	3.5	(1,0,1)
19.74	4.4965	23.1	(0,0,3)
19.96	4.4478	1.1	(1,-1,0)
20.41	4.3522	3.6	(1,0,-2)
21.67	4.1002	3.1	(1,-1,-1)
22.79	3.9028	8.6	(1,-1,2)
23.90	3.7240	1.6	(1,1,-1)
25.05	3.5544	2.2	(1,0,-3)
27.94	3.1933	7.4	(0,1,-4)
29.02	3.0770	5.8	(1,1,2)
29.61	3.0170	18.8	(0,2,-1)
29.67	3.0107	3.2	(1,-1,-3)
30.10	2.9685	5.6	(0,2,0)
30.61	2.9206	12.8	(0,2,-2)
31.28	2.8596	1.9	(1,-2,1)
31.60	2.8316	3.6	(1,-1,4)
31.69	2.8234	5.8	(1,0,4)
32.03	2.7941	12.1	(0,2,1)
32.85	2.7264	1.8	(0,1,4)
32.98	2.7157	45.4	(0,2,-3)

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Energy Properties

Formation Energy/atom

0.08357

eV/atom

Energy/atom

-3.44432

eV/atom

Energy above Hull

0.1650

eV/atom

Uncorrected Energy

-3.4798

eV/atom

Volume/atom

18.97

Å³

c/a Ratio

2.4546

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0048

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

0.724

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcma aaadzpec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073721

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073721, 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   5.58975800
_cell_length_b   6.13083004
_cell_length_c   13.72051718
_cell_angle_alpha   100.25959675
_cell_angle_beta   90.53800001
_cell_angle_gamma   99.96095737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   455.31537531
_cell_formula_units_Z   12
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  0.29585700  0.10634400  0.02815300  1.0
  Mg  Mg1  1  0.15673300  0.19485600  0.32769900  1.0
  Mg  Mg2  1  0.99952500  0.74491400  0.66748200  1.0
  Mg  Mg3  1  0.31517700  0.61077700  0.00464300  1.0
  Mg  Mg4  1  0.13687100  0.68884100  0.35491400  1.0
  Mg  Mg5  1  0.48286400  0.20656900  0.67979500  1.0
  Mg  Mg6  1  0.83178000  0.81157200  0.16929300  1.0
  Mg  Mg7  1  0.69491100  0.89655500  0.47216800  1.0
  Mg  Mg8  1  0.99765900  0.25540700  0.83241500  1.0
  Mg  Mg9  1  0.85269300  0.31766500  0.14349400  1.0
  Mg  Mg10  1  0.67859400  0.38985200  0.49608300  1.0
  Mg  Mg11  1  0.51656500  0.74690100  0.81852500  1.0
  Si  Si12  1  0.76978400  0.96562200  0.98822500  1.0
  Si  Si13  1  0.65590000  0.11555000  0.30737900  1.0
  Si  Si14  1  0.50361400  0.70219300  0.62364200  1.0
  Si  Si15  1  0.81023900  0.55538500  0.97881100  1.0
  Si  Si16  1  0.64588300  0.51601300  0.31428400  1.0
  Si  Si17  1  0.95996700  0.20892700  0.62679200  1.0
  Si  Si18  1  0.34601400  0.48815100  0.18582300  1.0
  Si  Si19  1  0.18585600  0.45279600  0.51891200  1.0
  Si  Si20  1  0.49325500  0.29645600  0.87769100  1.0
  Si  Si21  1  0.33356900  0.88765100  0.19190400  1.0
  Si  Si22  1  0.22389700  0.04505700  0.50658900  1.0
  Si  Si23  1  0.04288400  0.79598400  0.87295300  1.0

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