MgSi

Traditional Materials TRA

MP-ID: mp-1073728 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1073728

Elements

Sites

Density

2.2585

g/cm³

Volume

77.04

Å³

Cell a

3.6177

Cell b

4.4448

Cell c

5.1293

α Angle

69.08

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
18.52	4.7911	17.3	(0,0,1)
21.40	4.1517	4.7	(0,1,0)
22.79	3.9021	8.6	(0,1,1)
32.84	2.7275	100.0	(1,1,0)
33.22	2.6970	10.4	(0,1,-1)
33.79	2.6529	29.0	(1,1,1)
35.98	2.4964	24.5	(0,1,2)
37.55	2.3956	21.9	(0,0,2)
40.74	2.2150	36.8	(0,2,1)
41.78	2.1623	39.4	(1,1,-1)
43.60	2.0759	1.3	(0,2,0)
44.07	2.0547	39.2	(1,1,2)
45.41	1.9974	30.8	(1,0,2)
46.55	1.9510	7.4	(0,2,2)
48.17	1.8891	1.9	(1,2,1)
50.31	1.8135	3.9	(0,1,-2)
50.45	1.8088	23.7	(2,0,0)
53.35	1.7172	3.2	(1,2,2)
54.05	1.6966	12.4	(0,2,-1)
54.20	1.6923	1.5	(2,0,1)
56.04	1.6411	1.1	(2,1,1)
56.79	1.6212	2.0	(1,1,-2)
59.06	1.5642	1.7	(0,2,3)
60.25	1.5360	9.6	(1,2,-1)

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Energy Properties

Formation Energy/atom

0.02979

eV/atom

Energy/atom

-3.49810

eV/atom

Energy above Hull

0.1112

eV/atom

Uncorrected Energy

-3.5336

eV/atom

Volume/atom

19.26

Å³

c/a Ratio

1.4178

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

0.760

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaacjcnf aaaecdlp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1073728

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1073728, 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   3.61766900
_cell_length_b   4.44475000
_cell_length_c   5.12925753
_cell_angle_alpha   69.07970826
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg2 Si2'
_cell_volume   77.03956999
_cell_formula_units_Z   2
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  0.75000000  0.65942200  0.71652200  1.0
  Mg  Mg1  1  0.25000000  0.34057800  0.28347800  1.0
  Si  Si2  1  0.25000000  0.12346200  0.84685600  1.0
  Si  Si3  1  0.75000000  0.87653800  0.15314400  1.0

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