MgSi

Traditional Materials TRA

MP-ID: mp-1073735 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073735

Elements

Sites

Density

2.2997

g/cm³

Volume

226.98

Å³

Cell a

4.5639

Cell b

5.4049

Cell c

9.4037

α Angle

83.46

β Angle

81.93

γ Angle

83.32

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
9.55	9.2646	16.8	(0,0,1)
16.60	5.3417	1.2	(0,1,0)
18.33	4.8402	11.1	(0,1,1)
19.16	4.6323	5.0	(0,0,2)
19.99	4.4407	18.0	(0,1,-1)
20.82	4.2658	2.2	(1,0,1)
24.55	3.6264	2.1	(1,1,0)
25.78	3.4561	7.2	(1,0,2)
26.70	3.3394	1.4	(0,1,-2)
27.92	3.1962	2.3	(1,1,-1)
28.54	3.1273	2.2	(1,1,2)
28.58	3.1234	2.0	(1,-1,1)
28.91	3.0882	3.9	(0,0,3)
29.19	3.0592	1.1	(1,-1,-1)
32.00	2.7966	2.2	(0,1,3)
32.94	2.7188	12.9	(1,-1,2)
33.01	2.7138	100.0	(1,0,3)
33.90	2.6440	19.3	(1,1,-2)
34.00	2.6370	5.9	(0,2,1)
34.02	2.6354	2.3	(1,-1,-2)
34.78	2.5794	14.9	(1,1,3)
34.98	2.5655	5.3	(0,1,-3)
35.91	2.5011	13.1	(0,2,-1)
37.08	2.4244	16.6	(1,2,1)

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Energy Properties

Formation Energy/atom

0.14027

eV/atom

Energy/atom

-3.38763

eV/atom

Energy above Hull

0.2217

eV/atom

Uncorrected Energy

-3.4231

eV/atom

Volume/atom

18.91

Å³

c/a Ratio

2.0605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.686

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjckt aaaefhvt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073735

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073735, 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   4.56384600
_cell_length_b   5.40487635
_cell_length_c   9.40367510
_cell_angle_alpha   83.45659567
_cell_angle_beta   81.93157904
_cell_angle_gamma   83.32133518
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   226.97903534
_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  0.75301300  0.15694000  0.58172800  1.0
  Mg  Mg1  1  0.77333800  0.37864400  0.89124300  1.0
  Mg  Mg2  1  0.22666200  0.62135600  0.10875700  1.0
  Mg  Mg3  1  0.76186500  0.08814700  0.22278900  1.0
  Mg  Mg4  1  0.23813500  0.91185300  0.77721100  1.0
  Mg  Mg5  1  0.24698700  0.84306000  0.41827200  1.0
  Si  Si6  1  0.27311200  0.33918600  0.40659200  1.0
  Si  Si7  1  0.69711100  0.86953200  0.93805200  1.0
  Si  Si8  1  0.72688800  0.66081400  0.59340800  1.0
  Si  Si9  1  0.22813500  0.43747700  0.66198600  1.0
  Si  Si10  1  0.77186500  0.56252300  0.33801400  1.0
  Si  Si11  1  0.30288900  0.13046800  0.06194800  1.0

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