MgSi

Traditional Materials TRA

MP-ID: mp-1100456 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

MgSi

MP-ID

mp-1100456

Elements

Sites

Density

2.3434

g/cm³

Volume

222.74

Å³

Cell a

4.4620

Cell b

5.2644

Cell c

10.3601

α Angle

91.69

β Angle

92.15

γ Angle

113.50

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
8.55	10.3406	16.8	(0,0,1)
17.15	5.1703	3.7	(0,0,2)
20.70	4.2912	19.4	(0,1,1)
23.71	3.7525	6.9	(1,-1,-1)
23.84	3.7321	4.2	(1,0,1)
24.63	3.6148	2.6	(0,1,-2)
25.87	3.4441	10.2	(0,1,2)
27.08	3.2929	5.0	(1,0,-2)
28.35	3.1486	2.3	(1,-1,2)
33.97	2.6393	42.1	(1,1,0)
34.10	2.6294	50.6	(1,-1,-3)
34.55	2.5957	1.6	(1,1,-1)
34.70	2.5852	22.4	(0,0,4)
34.82	2.5764	43.6	(1,-2,0)
34.95	2.5675	48.7	(1,0,3)
35.62	2.5206	1.3	(1,1,1)
35.77	2.5106	7.9	(1,-2,1)
37.29	2.4113	52.1	(1,1,-2)
37.30	2.4109	5.6	(0,2,0)
38.72	2.3258	9.8	(0,1,-4)
38.76	2.3232	9.9	(0,2,1)
38.77	2.3227	40.4	(1,-2,2)
39.26	2.2945	42.6	(1,1,2)
39.35	2.2897	39.8	(1,-2,-2)

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Energy Properties

Formation Energy/atom

0.10700

eV/atom

Energy/atom

-3.42089

eV/atom

Energy above Hull

0.1885

eV/atom

Uncorrected Energy

-3.4564

eV/atom

Volume/atom

18.56

Å³

c/a Ratio

2.3218

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

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

0.709

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (1)

aaaecfxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100456

Reference Citation

The crystal structure and related material properties of MgSi were obtained from the Materials Project database (MP-ID: mp-1100456, 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   4.46202000
_cell_length_b   5.26436824
_cell_length_c   10.36008274
_cell_angle_alpha   91.68859917
_cell_angle_beta   92.14880727
_cell_angle_gamma   113.50493796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSi
_chemical_formula_sum   'Mg6 Si6'
_cell_volume   222.74407240
_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  0.87880900  0.73323700  0.90175500  1.0
  Mg  Mg1  1  0.12119100  0.26676300  0.09824500  1.0
  Mg  Mg2  1  0.54507500  0.10452000  0.34938800  1.0
  Mg  Mg3  1  0.45492500  0.89548000  0.65061200  1.0
  Mg  Mg4  1  0.81770500  0.65927800  0.20387500  1.0
  Mg  Mg5  1  0.18229500  0.34072200  0.79612500  1.0
  Si  Si6  1  0.74866400  0.48980900  0.64300000  1.0
  Si  Si7  1  0.87132700  0.76318800  0.45988200  1.0
  Si  Si8  1  0.59204700  0.13759400  0.90678800  1.0
  Si  Si9  1  0.40795300  0.86240600  0.09321200  1.0
  Si  Si10  1  0.25133600  0.51019100  0.35700000  1.0
  Si  Si11  1  0.12867300  0.23681200  0.54011800  1.0

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