MgSi

Traditional Materials TRA

MP-ID: mp-1073750 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073750

Elements

Sites

Density

2.2331

g/cm³

Volume

467.50

Å³

Cell a

4.4533

Cell b

7.0975

Cell c

14.9874

α Angle

96.99

β Angle

96.09

γ Angle

89.96

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
5.98	14.7909	9.5	(0,0,1)
11.97	7.3955	1.9	(0,0,2)
14.57	6.0777	3.0	(0,1,1)
16.28	5.4441	4.0	(0,1,-2)
17.99	4.9303	42.0	(0,0,3)
18.43	4.8150	3.3	(0,1,2)
20.31	4.3721	1.1	(1,0,-1)
20.69	4.2935	3.3	(0,1,-3)
21.56	4.1226	17.3	(1,0,1)
22.27	3.9915	19.5	(1,0,-2)
23.25	3.8254	3.0	(0,1,3)
23.60	3.7700	1.6	(1,-1,0)
23.87	3.7279	2.4	(1,1,0)
24.07	3.6977	3.9	(0,0,4)
24.51	3.6319	3.5	(1,0,2)
24.52	3.6311	2.3	(1,-1,1)
25.53	3.4893	3.1	(1,1,1)
25.81	3.4525	2.1	(0,1,-4)
26.82	3.3247	4.1	(1,-1,2)
28.43	3.1395	4.9	(1,1,2)
30.21	2.9587	3.8	(1,-1,3)
30.21	2.9582	2.5	(0,0,5)
32.25	2.7754	28.6	(1,2,-1)
32.27	2.7743	3.2	(1,1,3)

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Energy Properties

Formation Energy/atom

0.07131

eV/atom

Energy/atom

-3.45658

eV/atom

Energy above Hull

0.1528

eV/atom

Uncorrected Energy

-3.4921

eV/atom

Volume/atom

19.48

Å³

c/a Ratio

3.3654

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.732

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcnt aaadznwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073750

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073750, 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   4.45331700
_cell_length_b   7.09748640
_cell_length_c   14.98736379
_cell_angle_alpha   96.99062322
_cell_angle_beta   96.08855329
_cell_angle_gamma   89.96395545
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg12 Si12'
_cell_volume   467.50097246
_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  0.37434000  0.06141000  0.00546200  1.0
  Mg  Mg1  1  0.13023800  0.39885300  0.34300700  1.0
  Mg  Mg2  1  0.68538000  0.97921300  0.67709900  1.0
  Mg  Mg3  1  0.37292100  0.56715600  0.00546600  1.0
  Mg  Mg4  1  0.18421000  0.90463800  0.36468800  1.0
  Mg  Mg5  1  0.66803400  0.48473000  0.67924600  1.0
  Mg  Mg6  1  0.88250400  0.85173400  0.15597100  1.0
  Mg  Mg7  1  0.69468000  0.68423500  0.49259100  1.0
  Mg  Mg8  1  0.23639500  0.27058100  0.82254000  1.0
  Mg  Mg9  1  0.82777100  0.34675900  0.13612700  1.0
  Mg  Mg10  1  0.69843400  0.18616900  0.49273000  1.0
  Mg  Mg11  1  0.21922400  0.76479100  0.81968800  1.0
  Si  Si12  1  0.86649100  0.80670700  0.96900600  1.0
  Si  Si13  1  0.66272600  0.07876600  0.31083100  1.0
  Si  Si14  1  0.14820300  0.71215000  0.63655500  1.0
  Si  Si15  1  0.86339600  0.30085600  0.95759900  1.0
  Si  Si16  1  0.66386400  0.70140800  0.31101900  1.0
  Si  Si17  1  0.14956000  0.23219500  0.63922900  1.0
  Si  Si18  1  0.34533600  0.55101300  0.18599900  1.0
  Si  Si19  1  0.22207100  0.44286500  0.52989200  1.0
  Si  Si20  1  0.73335700  0.01946900  0.86048000  1.0
  Si  Si21  1  0.34772800  0.16878800  0.18626000  1.0
  Si  Si22  1  0.21884500  0.94971400  0.54334600  1.0
  Si  Si23  1  0.73446000  0.53584000  0.86277900  1.0

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